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This paper presents a framework for developing efficient and interpretable carbon-cycle emulators (CCEs) as part of climate emulators in Integrated Assessment Models, enabling economists to custom-build CCEs accurately calibrated to advanced climate science. We propose a generalized multi-reservoir linear box-model CCE that preserves key physical quantities and can be use-case tailored for specific use cases. Three CCEs are presented for illustration: the 3SR model (replicating DICE-2016), the 4PR model (including the land biosphere), and the 4PR-X model (accounting for dynamic land-use changes like deforestation that impact the reservoir's storage capacity). Evaluation of these models within the DICE framework shows that land-use changes in the 4PR-X model significantly impact atmospheric carbon and temperatures -- emphasizing the importance of using tailored climate emulators. By providing a transparent and flexible tool for policy analysis, our framework allows economists to assess the economic impacts of climate policies more accurately.

The boundary control problem is a non-convex optimization and control problem in many scientific domains, including fluid mechanics, structural engineering, and heat transfer optimization. The aim is to find the optimal values for the domain boundaries such that the enclosed domain adhering to the governing equations attains the desired state values. Traditionally, non-linear optimization methods, such as the Interior-Point method (IPM), are used to solve such problems. This project explores the possibilities of using deep learning and reinforcement learning to solve boundary control problems. We adhere to the framework of iterative optimization strategies, employing a spatial neural network to construct well-informed initial guesses, and a spatio-temporal neural network learns the iterative optimization algorithm using policy gradients. Synthetic data, generated from the problems formulated in the literature, is used for training, testing and validation. The numerical experiments indicate that the proposed method can rival the speed and accuracy of existing solvers. In our preliminary results, the network attains costs lower than IPOPT, a state-of-the-art non-linear IPM, in 51\% cases. The overall number of floating point operations in the proposed method is similar to that of IPOPT. Additionally, the informed initial guess method and the learned momentum-like behaviour in the optimizer method are incorporated to avoid convergence to local minima.

Accurate price predictions are essential for market participants in order to optimize their operational schedules and bidding strategies, especially in the current context where electricity prices become more volatile and less predictable using classical approaches. The Locational Marginal Pricing (LMP) pricing mechanism is used in many modern power markets, where the traditional approach utilizes optimal power flow (OPF) solvers. However, for large electricity grids this process becomes prohibitively time-consuming and computationally intensive. Machine learning (ML) based predictions could provide an efficient tool for LMP prediction, especially in energy markets with intermittent sources like renewable energy. This study evaluates the performance of popular machine learning and deep learning models in predicting LMP on multiple electricity grids. The accuracy and robustness of these models in predicting LMP is assessed considering multiple scenarios. The results show that ML models can predict LMP 4-5 orders of magnitude faster than traditional OPF solvers with 5-6\% error rate, highlighting the potential of ML models in LMP prediction for large-scale power models with the assistance of hardware infrastructure like multi-core CPUs and GPUs in modern HPC clusters.

Sensitivity analysis is an important tool used in many domains of computational science to either gain insight into the mathematical model and interaction of its parameters or study the uncertainty propagation through the input-output interactions. In many applications, the inputs are stochastically dependent, which violates one of the essential assumptions in the state-of-the-art sensitivity analysis methods. Consequently, the results obtained ignoring the correlations provide values which do not reflect the true contributions of the input parameters. This study proposes an approach to address the parameter correlations using a polynomial chaos expansion method and Rosenblatt and Cholesky transformations to reflect the parameter dependencies. Treatment of the correlated variables is discussed in context of variance and derivative-based sensitivity analysis. We demonstrate that the sensitivity of the correlated parameters can not only differ in magnitude, but even the sign of the derivative-based index can be inverted, thus significantly altering the model behavior compared to the prediction of the analysis disregarding the correlations. Numerous experiments are conducted using workflow automation tools within the VECMA toolkit.

Bayesian inference tasks continue to pose a computational challenge. This especially holds for spatial-temporal modeling where high-dimensional latent parameter spaces are ubiquitous. The methodology of integrated nested Laplace approximations (INLA) provides a framework for performing Bayesian inference applicable to a large subclass of additive Bayesian hierarchical models. In combination with the stochastic partial differential equations (SPDE) approach it gives rise to an efficient method for spatial-temporal modeling. In this work we build on the INLA-SPDE approach, by putting forward a performant distributed memory variant, INLA-DIST, for large-scale applications. To perform the arising computational kernel operations, consisting of Cholesky factorizations, solving linear systems, and selected matrix inversions, we present two numerical solver options, a sparse CPU-based library and a novel blocked GPU-accelerated approach which we propose. We leverage the recurring nonzero block structure in the arising precision (inverse covariance) matrices, which allows us to employ dense subroutines within a sparse setting. Both versions of INLA-DIST are highly scalable, capable of performing inference on models with millions of latent parameters. We demonstrate their accuracy and performance on synthetic as well as real-world climate dataset applications., Comment: 22 pages, 14 figures

The multiplication of a sparse matrix with a dense vector (SpMV) is a key component in many numerical schemes and its performance is known to be severely limited by main memory access. Several numerical schemes require the multiplication of a sparse matrix polynomial with a dense vector, which is typically implemented as a sequence of SpMVs. This results in low performance and ignores the potential to increase the arithmetic intensity by reusing the matrix data from cache. In this work we use the recursive algebraic coloring engine (RACE) to enable blocking of sparse matrix data across the polynomial computations. In the graph representing the sparse matrix we form levels using a breadth-first search. Locality relations of these levels are then used to improve spatial and temporal locality when accessing the matrix data and to implement an efficient multithreaded parallelization. Our approach is independent of the matrix structure and avoids shortcomings of existing "blocking" strategies in terms of hardware efficiency and parallelization overhead. We quantify the quality of our implementation using performance modelling and demonstrate speedups of up to 3$\times$ and 5$\times$ compared to an optimal SpMV-based baseline on a single multicore chip of recent Intel and AMD architectures. As a potential application, we demonstrate the benefit of our implementation for a Chebyshev time propagation scheme, representing the class of polynomial approximations to exponential integrators. Further numerical schemes which may benefit from our developments include $s$-step Krylov solvers and power clustering algorithms., Comment: 18 pages, 19 figures, 3 tables

There is a growing demand for performing larger-scale Bayesian inference tasks, arising from greater data availability and higher-dimensional model parameter spaces. In this work we present parallelization strategies for the methodology of integrated nested Laplace approximations (INLA), a popular framework for performing approximate Bayesian inference on the class of Latent Gaussian models. Our approach makes use of nested OpenMP parallelism, a parallel line search procedure using robust regression in INLA's optimization phase and the state-of-the-art sparse linear solver PARDISO. We leverage mutually independent function evaluations in the algorithm as well as advanced sparse linear algebra techniques. This way we can flexibly utilize the power of today's multi-core architectures. We demonstrate the performance of our new parallelization scheme on a number of different real-world applications. The introduction of parallelism leads to speedups of a factor 10 and more for all larger models. Our work is already integrated in the current version of the open-source R-INLA package, making its improved performance conveniently available to all users., Comment: 18 pages, 7 figures

Nonlinear reformulations of the spectral clustering method have gained a lot of recent attention due to their increased numerical benefits and their solid mathematical background. We present a novel direct multiway spectral clustering algorithm in the $p$-norm, for $p \in (1, 2]$. The problem of computing multiple eigenvectors of the graph $p$-Laplacian, a nonlinear generalization of the standard graph Laplacian, is recasted as an unconstrained minimization problem on a Grassmann manifold. The value of $p$ is reduced in a pseudocontinuous manner, promoting sparser solution vectors that correspond to optimal graph cuts as $p$ approaches one. Monitoring the monotonic decrease of the balanced graph cuts guarantees that we obtain the best available solution from the $p$-levels considered. We demonstrate the effectiveness and accuracy of our algorithm in various artificial test-cases. Our numerical examples and comparative results with various state-of-the-art clustering methods indicate that the proposed method obtains high quality clusters both in terms of balanced graph cut metrics and in terms of the accuracy of the labelling assignment. Furthermore, we conduct studies for the classification of facial images and handwritten characters to demonstrate the applicability in real-world datasets.

Due to critical environmental issues, the power systems have to accommodate a significant level of penetration of renewable generation which requires smart approaches to the power grid control. Associated optimal control problems are large-scale nonlinear optimization problems with up to hundreds of millions of variables and constraints. The interior point methods become computationally intractable, mainly due to the solution of large linear systems. This document addresses the computational bottlenecks of the interior point method during the solution of the security constrained optimal power flow problems by applying reduced space quasi-Newton IPM, which could utilize high-performance computers due to the inherent parallelism in the adjoint method. Reduced space IPM approach and the adjoint method is a novel approach when it comes to solving the (security constrained) optimal power flow problems. These were previously used in the PDE-constrained optimization. The presented methodology is suitable for high-performance architectures due to inherent parallelism in the adjoint method during the gradient evaluation, since the individual contingency scenarios are modeled by independent set of the constraints. Preliminary evaluation of the performance and convergence is performed to study the reduced space approach.

Many application problems that lead to solving linear systems make use of preconditioned Krylov subspace solvers to compute their solution. Among the most popular preconditioning approaches are incomplete factorization methods either as single-level approaches or within a multilevel framework. We will present a block incomplete factorization that is based on skillfully blocking the system initially and throughout the factorization. This approach allows for the use of cache-optimized dense matrix kernels such as level-3 BLAS or LAPACK. We will demonstrate how this block approach outperforms the scalar method often by orders of magnitude on modern architectures, paving the way for its prospective use inside various multilevel incomplete factorization approaches or other applications where the core part relies on an incomplete factorization.

The INLA package provides a tool for computationally efficient Bayesian modeling and inference for various widely used models, more formally the class of latent Gaussian models. It is a non-sampling based framework which provides approximate results for Bayesian inference, using sparse matrices. The swift uptake of this framework for Bayesian modeling is rooted in the computational efficiency of the approach and catalyzed by the demand presented by the big data era. In this paper, we present new developments within the INLA package with the aim to provide a computationally efficient mechanism for the Bayesian inference of relevant challenging situations.

The symmetric sparse matrix-vector multiplication (SymmSpMV) is an important building block for many numerical linear algebra kernel operations or graph traversal applications. Parallelizing SymmSpMV on today's multicore platforms with up to 100 cores is difficult due to the need to manage conflicting updates on the result vector. Coloring approaches can be used to solve this problem without data duplication, but existing coloring algorithms do not take load balancing and deep memory hierarchies into account, hampering scalability and full-chip performance. In this work, we propose the recursive algebraic coloring engine (RACE), a novel coloring algorithm and open-source library implementation, which eliminates the shortcomings of previous coloring methods in terms of hardware efficiency and parallelization overhead. We describe the level construction, distance-k coloring, and load balancing steps in RACE, use it to parallelize SymmSpMV, and compare its performance on 31 sparse matrices with other state-of-the-art coloring techniques and Intel MKL on two modern multicore processors. RACE outperforms all other approaches substantially and behaves in accordance with the Roofline model. Outliers are discussed and analyzed in detail. While we focus on SymmSpMV in this paper, our algorithm and software is applicable to any sparse matrix operation with data dependencies that can be resolved by distance-k coloring., Comment: 40 pages, 23 figures

In this chapter we will give an insight into modern sparse elimination methods. These are driven by a preprocessing phase based on combinatorial algorithms which improve diagonal dominance, reduce fill-in, and improve concurrency to allow for parallel treatment. Moreover, these methods detect dense submatrices which can be handled by dense matrix kernels based on multithreaded level-3 BLAS. We will demonstrate for problems arising from circuit simulation, how the improvements in recent years have advanced direct solution methods significantly.

Interior point methods are among the most popular techniques for large scale nonlinear optimization, owing to their intrinsic ability of scaling to arbitrary large problem sizes. Their efficiency has attracted in recent years a lot of attention due to increasing demand for large scale optimization in industry and engineering. A parallel interior point method is discussed that exploits the intrinsic structure of large-scale nonlinear optimization problems so that the solution process can employ massively parallel high-performance computing infastructures. Since the overall performance of interior point methods relies heavily on scalable sparse linear algebra solvers, particular emphasis is given to the underlying algorithms for the distributed solution of the associated sparse linear systems obtained at each iteration from the linearization of the optimality conditions. The interior point algorithm is implemented in a object-oriented parallel IPM solver and applied for the solution of large scale optimal control problems solved in a daily basis for the secure transmission and distribution of electricity in modern power grids.

Recent advances in open source interior-point optimization methods and power system related software have provided researchers and educators with the necessary platform for simulating and optimizing power networks with unprecedented convenience. Within the Matpower software platform a combination of several different interior point optimization methods are provided and four different optimal power flow (OPF) formulations are recently available: the Polar-Power, Polar-Current, Cartesian-Power, and Cartesian-Current. The robustness and reliability of interior-point methods for different OPF formulations for minimizing the generation cost starting from different initial guesses, for a wide range of networks provided in the Matpower library ranging from 1951 buses to 193000 buses, will be investigated. Performance profiles are presented for iteration counts, overall time, and memory consumption, revealing the most reliable optimization method for the particular metric., Comment: Added KNITRO 12 benchmark results, added MPOPF results

An increasing amount of gas-fired power plants are currently being installed in modern power grids worldwide. This is due to their low cost and the inherent flexibility offered to the electrical network, particularly in the face of increasing renewable generation. However, the integration and operation of gas generators poses additional challenges to gas network operators, mainly because they can induce rapid changes in the demand. This paper presents an efficient minimization scheme of gas compression costs under dynamic conditions where deliveries to customers are described by time-dependent mass flows. The optimization scheme is comprised of a set of transient nonlinear partial differential equations that model the isothermal gas flow in pipes, an adjoint problem for efficient calculation of the objective gradients and constraint Jacobians, and state-of-the-art optimal control methods for solving nonlinear programs. As the evaluation of constraint Jacobians can become computationally costly as the number of constraints increases, efficient constraint lumping schemes are proposed and investigated with respect to accuracy and performance. The resulting optimal control problems are solved using both interior-point and sequential quadratic programming methods. The proposed optimization framework is validated through several benchmark cases of increasing complexity.

We present new results of full QCD at nonzero chemical potential. In PRD 92, 094516 (2015) the complex Langevin method was shown to break down when the inverse coupling decreases and enters the transition region from the deconfined to the confined phase. We found that the stochastic technique used to estimate the drift term can be very unstable for indefinite matrices. This may be avoided by using the full inverse of the Dirac operator, which is, however, too costly for four-dimensional lattices. The major breakthrough in this work was achieved by realizing that the inverse elements necessary for the drift term can be computed efficiently using the selected inversion technique provided by the parallel sparse direct solver package PARDISO. In our new study we show that no breakdown of the complex Langevin method is encountered and that simulations can be performed across the phase boundary., Comment: 8 pages, 6 figures, Proceedings of the 35th International Symposium on Lattice Field Theory, Granada, Spain

Template metaprogramming is a popular technique for implementing compile time mechanisms for numerical computing. We demonstrate how expression templates can be used for compile time symbolic differentiation of algebraic expressions in C++ computer programs. Given a positive integer $N$ and an algebraic function of multiple variables, the compiler generates executable code for the $N$th partial derivatives of the function. Compile-time simplification of the derivative expressions is achieved using recursive templates. A detailed analysis indicates that current C++ compiler technology is already sufficient for practical use of our results, and highlights a number of issues where further improvements may be desirable.

We propose efficient preconditioning algorithms for an eigenvalue problem arising in quantum physics, namely the computation of a few interior eigenvalues and their associated eigenvectors for the largest sparse real and symmetric indefinite matrices of the Anderson model of localization. We compare the Lanczos algorithm in the 1987 implementation by Cullum and Willoughby with the shift-and-invert techniques in the implicitly restarted Lanczos method and in the Jacobi-Davidson method. Our preconditioning approaches for the shift-and-invert symmetric indefinite linear system are based on maximum weighted matchings and algebraic multilevel incomplete $LDL^T$ factorizations. These techniques can be seen as a complement to the alternative idea of using more complete pivoting techniques for the highly ill-conditioned symmetric indefinite Anderson matrices. We demonstrate the effectiveness and the numerical accuracy of these algorithms. Our numerical examples reveal that recent algebraic multilevel preconditioning solvers can accelerative the computation of a large-scale eigenvalue problem corresponding to the Anderson model of localization by several orders of magnitude., Comment: 9 .eps figures, submitted to SIAM J. Sci. Comp., SIAM LaTeX styles (included), high quality figures can be obtained from http://eprints.csc.warwick.ac.uk/archive/00000110/