Steven B. Roberts

Steven B. Roberts, David Shirokoff, Abhijit Biswas et al.

Classical convergence theory of Runge-Kutta methods assumes that the time step is small relative to the Lipschitz constant of the ordinary differential equation (ODE). For stiff problems, that assumption is often violated, and a problematic degradation in accuracy, known as order reduction, can arise. Methods with high stage order, e.g., Gauss-Legendre and Radau, are known to avoid order reduction, but they must be fully implicit. For the broad class of semilinear ODEs, which consist of a stiff linear term and non-stiff nonlinear term, we show that weaker conditions suffice. Our new semilinear order conditions are formulated in terms of orthogonality relations and can be enumerated by rooted trees. Finally, we prove global error bounds that hold uniformly with respect to stiffness of the linear term.

Justin Dong, Sean P. Santos, Steven B. Roberts et al.

Cloud and precipitation microphysics packages in atmospheric general circulation models typically use first-order time integration methods with a large time step, requiring ad hoc limiters and substepping of the sedimentation scheme to prevent solutions from becoming unstable. We show that in the latest version of Energy Exascale Earth System Model, E3SMv3, the rain microphysics provided by the Predicted Particle Properties (P3) scheme is underresolved in time at the model's default 300s time step. The P3 scheme requires limiters to guarantee stability, but those limiters make large discretization errors more difficult to detect. When the time step of the P3 scheme is reduced to sufficiently capture correct microphysics behavior, wall clock time of the simulation is increased by nearly a factor of 40. Instead of reducing the microphysics time step, we recommend using higher-order time integrators based on Runge-Kutta methods, which offer improved solution accuracy at comparable computational costs. A key to obtaining computationally efficient microphysics results is the use of adaptive time stepping, which also eliminates the need for specialized substepping procedures in the sedimentation process. We also analyze individual microphysical processes by extracting inverse timescales from Jacobians of the process rates, which gives insight about the maximum time step each process is able to take while maintaining stability and accuracy, and about how individual processes should be grouped together for most efficient results. The proposed integrators can achieve the accuracy level required to correctly model rain microphysics parameterizations more than 10x faster than the P3 scheme.

Steven B. Roberts, Mustafa Ağgül, Daniel R. Reynolds et al.

SUNDIALS is a well-established numerical library that provides robust and efficient time integrators and nonlinear solvers. This paper overviews several significant improvements and new features added over the last three years to support scientific simulations run on high-performance computing systems. Notably, three new classes of one-step methods have been implemented: low storage Runge-Kutta, symplectic partitioned Runge-Kutta, and operator splitting. In addition, we describe new time step adaptivity support for multirate methods, adjoint sensitivity analysis capabilities for explicit Runge-Kutta methods, additional options for Anderson acceleration in nonlinear solvers, and improved error handling and logging.