Ichitaro Yamazaki

Raffaele Solcà, Thomas C. Schulthess, Azzam Haidar et al.

The adoption of hybrid GPU-CPU nodes in traditional supercomputing platforms opens acceleration opportunities for electronic structure calculations in materials science and chemistry applications, where medium sized Hermitian generalized eigenvalue problems must be solved many times. The small size of the problems limits the scalability on a distributed memory system, hence they can benefit from the massive computational performance concentrated on a single node, hybrid GPU-CPU system. However, new algorithms that efficiently exploit heterogeneity and massive parallelism of not just GPUs, but of multi/many-core CPUs as well are required. Addressing these demands, we implemented a novel Hermitian general eigensolver algorithm. This algorithm is based on a standard eigenvalue solver, and existing algorithms can be used. The resulting eigensolvers are state-of-the-art in HPC, significantly outperforming existing libraries. We analyze their performance impact on applications of interest, when different fractions of eigenvectors are needed by the host electronic structure code.

Matthias Mayr, Alexander Heinlein, Christian Glusa et al.

Trilinos is a community-developed, open-source software framework that facilitates building large-scale, complex, multiscale, multiphysics simulation code bases for scientific and engineering problems. Since the Trilinos framework has undergone substantial changes to support new applications and new hardware architectures, this document is an update to ``An Overview of the Trilinos project'' by Heroux et al. (ACM Transactions on Mathematical Software, 31(3):397-423, 2005). It describes the design of Trilinos, introduces its new organization in product areas, and highlights established and new features available in Trilinos. Particular focus is put on the modernized software stack based on the Kokkos ecosystem to deliver performance portability across heterogeneous hardware architectures. This paper also outlines the organization of the Trilinos community and the contribution model to help onboard interested users and contributors.