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| Home > Publications database > ChASE-library/ChASE: ChASE v1.3.0. Major release. > print |
| 001 | 1005428 | ||
| 005 | 20230314201828.0 | ||
| 024 | 7 | _ | |a 10.5281/ZENODO.7716786 |2 doi |
| 037 | _ | _ | |a FZJ-2023-01465 |
| 100 | 1 | _ | |a WU, Xinzhe |0 P:(DE-Juel1)178969 |b 0 |u fzj |
| 245 | _ | _ | |a ChASE-library/ChASE: ChASE v1.3.0. Major release. |
| 260 | _ | _ | |c 2023 |
| 336 | 7 | _ | |a Software |2 DCMI |
| 336 | 7 | _ | |a Software |b sware |m sware |0 PUB:(DE-HGF)33 |s 1678770159_1668 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a MISC |2 BibTeX |
| 336 | 7 | _ | |a Computer Program |0 6 |2 EndNote |
| 336 | 7 | _ | |a OTHER |2 ORCID |
| 336 | 7 | _ | |a Software |2 DataCite |
| 520 | _ | _ | |a 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. |
| 536 | _ | _ | |a 5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511) |0 G:(DE-HGF)POF4-5111 |c POF4-511 |f POF IV |x 0 |
| 536 | _ | _ | |a Simulation and Data Laboratory Quantum Materials (SDLQM) (SDLQM) |0 G:(DE-Juel1)SDLQM |c SDLQM |f Simulation and Data Laboratory Quantum Materials (SDLQM) |x 1 |
| 588 | _ | _ | |a Dataset connected to DataCite |
| 700 | 1 | _ | |a Di Napoli, Edoardo |0 P:(DE-Juel1)144723 |b 1 |e Corresponding author |
| 773 | _ | _ | |a 10.5281/ZENODO.7716786 |
| 909 | C | O | |o oai:juser.fz-juelich.de:1005428 |p VDB |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 0 |6 P:(DE-Juel1)178969 |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 1 |6 P:(DE-Juel1)144723 |
| 913 | 1 | _ | |a DE-HGF |b Key Technologies |l Engineering Digital Futures – Supercomputing, Data Management and Information Security for Knowledge and Action |1 G:(DE-HGF)POF4-510 |0 G:(DE-HGF)POF4-511 |3 G:(DE-HGF)POF4 |2 G:(DE-HGF)POF4-500 |4 G:(DE-HGF)POF |v Enabling Computational- & Data-Intensive Science and Engineering |9 G:(DE-HGF)POF4-5111 |x 0 |
| 914 | 1 | _ | |y 2023 |
| 920 | 1 | _ | |0 I:(DE-Juel1)JSC-20090406 |k JSC |l Jülich Supercomputing Center |x 0 |
| 980 | _ | _ | |a sware |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a I:(DE-Juel1)JSC-20090406 |
| 980 | _ | _ | |a UNRESTRICTED |
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