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We consider the fundamental problem of estimating the difference between the exact value T and approximations $A_h$ that depend on a single real parameter h. It is well-known that if the error $E_h = T − A_h$ satisfies an asymptotic expansion, then we can use Richardson extrapolation to approximate $E_h$ . In this paper, our primary concern is the accuracy of Richardson’s error estimate $R_h$, i.e., the size of the relative error $(E_h − R_h )/E_h$. In practice, the computed value $Â_h$ is different from the exact value $A_h$. We show how to determine when the computational error $A_h − Â_h$ is irrelevant and how to estimate the accuracy of Richardson’s error estimate interms of Richardson’s fraction $F_h$. We establish monotone convergence theorems and derive upper and lowerbounds for $T$ in terms of $A_h$ and $R_h$. We classify asymptotic error expansions according to their practicalvalue rather than the order of the primary error term. We present a sequence of numerical experiments that illustrate the theory. Weierstrass’s function is used to define a sequence of smooth problems for which it is impractical to apply Richardson’s techniques.

All-atom, force field-based molecular dynamics simulations are essential tools in computational chemistry, enabling the prediction and analysis of biomolecular systems with atomic-level resolution. However, as system sizes and simulation time scales increase, so does the associated computational cost. To extend simulated time using the same resources, a common strategy is to constrain the fastest degrees of freedom, such as bond lengths, allowing for larger integration time steps without compromising accuracy. The de facto state-of-the-art algorithms for this purpose─SHAKE, LINCS, and P-LINCS─are integrated into most molecular dynamics packages and widely adopted across the field. Despite their impact, these methods exhibit limitations: all converge slowly when high numerical accuracy is required, and the LINCS and P-LINCS algorithms cannot handle general angular constraints, limiting further increases in time step. In this article, we introduce ILVES, a family of parallel algorithms that converge so rapidly that it is now practical to solve bond length and associated angular constraint equations as accurately as the hardware will allow. We have integrated ILVES into Gromacs, and our analysis demonstrates that it is superior to the state-of-the-art when constraining bond lengths. Due to its better convergence properties, we also show that if the time step is increased up to 3.5 fs by enforcing angular constraints, ILVES enables a 1.65× increase in simulated time using the same computational resources and wall-clock time, an outcome unattainable with current methods. This advance can significantly reduce the computational cost of most all-atom molecular dynamics simulations while improving their accuracy and extending access to larger systems and longer time scales.

We consider the problem of estimating the error when solving a system of differential algebraic equations. Richardson extrapolation is a classical technique that can be used to judge when computational errors are irrelevant and estimate the discretization error. We have simulated molecular dynamics with constraints using the GROMACS library and found that the output is not always amenable to Richardson extrapolation. We derive and illustrate Richardson extrapolation using a variety of numerical experiments. We identify two necessary conditions that are not always satisfied by the GROMACS library.

We analyze the convergence of quasi-Newton methods in exact and finite precision arithmetic using three different techniques. We derive an upper bound for the stagnation level and we show that any sufficiently exact quasi-Newton method will converge quadratically until stagnation. In the absence of sufficient accuracy, we are likely to retain rapid linear convergence. We confirm our analysis by computing square roots and solving bond constraint equations in the context of molecular dynamics. In particular, we apply both a symmetric variant and Forsgren's variant of the simplified Newton method. This work has implications for the implementation of quasi-Newton methods regardless of the scale of the calculation or the machine.

In molecular dynamics simulations we can often increase the time step by imposing constraints on bond lengths and bond angles. This allows us to extend the length of the time interval and therefore the range of physical phenomena that we can afford to simulate. We examine the existing algorithms and software for solving nonlinear constraint equations in parallel and we explain why it is necessary to advance the state-of-the-art. We present ILVES-PC, a new algorithm for imposing bond constraints on proteins accurately and efficiently. It solves the same system of differential algebraic equations as the celebrated SHAKE algorithm, but ILVES-PC solves the nonlinear constraint equations using Newton’s method rather than the nonlinear Gauss-Seidel method. Moreover, ILVES-PC solves the necessary linear systems using a specialized linear solver that exploits the structure of the protein. ILVES-PC can rapidly solve constraint equations as accurately as the hardware will allow. The run-time of ILVES-PC is proportional to the number of constraints. We have integrated ILVES-PC into GROMACS and simulated proteins of different sizes. Compared with SHAKE, we have achieved speedups of up to 4.9× in single-threaded executions and up to 76× in shared-memory multi-threaded executions. Moreover, ILVES-PC is more accurate than P-LINCS algorithm. Our work is a proof-of-concept of the utility of software designed specifically for the simulation of polymers.

We analyze the convergence of quasi-Newton methods in exact and finite precision arithmetic. In particular, we derive an upper bound for the stagnation level and we show that any sufficiently exact quasi-Newton method will converge quadratically until stagnation. In the absence of sufficient accuracy, we are likely to retain rapid linear convergence. We confirm our analysis by computing square roots and solving bond constraint equations in the context of molecular dynamics. We briefly discuss implications for parallel solvers.

In this paper, we present the StarNEig library for solving dense nonsymmetric standard and generalized eigenvalue problems. The library is built on top of the StarPU runtime system and targets both shared and distributed memory machines. Some components of the library have support for GPU acceleration. The library currently applies to real matrices with real and complex eigenvalues and all calculations are done using real arithmetic. Support for complex matrices is planned for a future release. This paper is aimed at potential users of the library. We describe the design choices and capabilities of the library, and contrast them to existing software such as LAPACK and ScaLAPACK. StarNEig implements a ScaLAPACK compatibility layer which should assist new users in the transition to StarNEig. We demonstrate the performance of the library with a sample of computational experiments.

Abstract. In this paper, we present the StarNEig library for solvingdense nonsymmetric (generalized) eigenvalue problems. The library isbuilt on top of the StarPU runtime system and targets both shared anddistributed memory machines. Some components of the library supportGPUs. The library is currently in an early beta state and only real arith-metic is supported. Support for complex data types is planned for afuture release. This paper is aimed at potential users of the library. Wedescribe the design choices and capabilities of the library, and contrastthem to existing software such as ScaLAPACK. StarNEig implements aScaLAPACK compatibility layer that should make it easy for new usersto transition to StarNEig. We demonstrate the performance of the librarywith a small set of computational experiments.

In this paper we consider the problem of computing generalized eigenvectors of a matrix pencil in real Schur form. In exact arithmetic, this problem can be solved using substitution. In practice, substitution is vulnerable to floating-point overflow. The robust solvers xtgevc in LAPACK prevent overflow by dynamically scaling the eigenvectors.These subroutines are scalar and sequential codes which compute theeigenvectors one by one. In this paper, we discuss how to derive robust algorithms which are blocked and parallel. The new StarNEig librarycontains a robust task-parallel solver Zazamoukh which runs on top of StarPU. Our numerical experiments show that Zazamoukh achieves a super-linear speedup compared with dtgevc for sufficiently large matrices.

A standard approach for computing eigenvectors of a non-symmetric matrix reduced to real Schurform relies on a variant of backward substitution. Backward substitution is prone to overflow. To avoid overflow, the LAPACK eigenvector routine DTREVC3 associates every eigenvector with a scaling factor and dynamically rescales an entire eigenvector during the backward substitution such that overflow cannot occur. When many eigenvectors are computed, DTREVC3 applies backward substitution successively for every eigenvector. This corresponds to level-2 BLAS operations and constitutes a bottleneck. This paper redesigns the backward substitution such that the entire computation is cast as tile operations (level-3 BLAS). By replacing LAPACK’s scaling factor with tile-local scaling factors, our solver decouples the tiles and sustains parallel scalability even when a lot of numerical scaling is necessary.