Software

FZJ-2023-01465

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png ChASE-library/ChASE: ChASE v1.3.0. Major release.

WU, X.FZJ* ; Di Napoli, E. (Corresponding author)FZJ*

2023

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Please use a persistent id in citations: doi:10.5281/ZENODO.7716786

Abstract: This release features a number of changes in the parallel implementation and the algorithm. The QR factorization, which was previously done redundantly on each MPI process, is not parallelized on a 1D sub-grid of the 2D MPI cartesian grid. As a consequence of the additional parallelization, the number and structure of the workspace buffers has changed greatly diminishing the memory footprint of the entire library The use of the postApplication function has been substituted with the result that some of the communication is now hidden behind computation during the execution of the Rayleigh-Ritz kernel and the Residual kernel The parallel HouseholderQR algorithm has been substituted with the CholeskyQR algorithm (and its more stable variants). A mechanism to avoid failure of this algorithm has been introduced based on numerical analysis results. A new parallel random generator has been added to reduce the time spent initializing the computation, especially for large scale problems.

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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511) (POF4-511)
2. Simulation and Data Laboratory Quantum Materials (SDLQM) (SDLQM) (SDLQM)

Appears in the scientific report 2023

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