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  • Setting up diagonalization engine

Setting up diagonalization engine · Changes

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Update Setting up diagonalization engine authored Apr 16, 2021 by Gabriel Wlazłowski's avatar Gabriel Wlazłowski
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Setting-up-diagonalization-engine.md
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......@@ -57,12 +57,14 @@ All tests correspond to the extraction of **all** eigenvectors.
| **65,536 = 2x32^3** | 24 | 28 | 32 | 32 | complex| ELPA (2-GPU) | Summit | **115** | **0.52 nh** |
| 65,536 = 2x32^3 | 24 | 28 | 8 | 8 | complex| ELPA (1-GPU) | Summit | 118 | 0.52 nh |
| **128,000 = 2x40^3** | 24 | 28 | 8 | 8 | complex| ELPA (1-GPU) | Summit | **435** | **1.93 nh** |
| 128,000 | 24 | 28 | 32 | 32 | complex| ELPA (2-GPU) | Summit | 511 | 2.27 nh |
| **128,000 = 2x40^3** | 20 | 20 | 32 | 32 | complex| ELPA (1-GPU) | Daint | **220** | **24.4 nh** |
| 128,000 | 54 | 64 | 32 | 32 | complex| ELPA (2-CPU) | Daint | 677 | 54.1 nh |
| 128,000 | 54 | 64 | 32 | 32 | complex| PZHEEVR | Daint | 945 | 75.6 nh |
| **147,456 = 4x64x24^2** | 24 | 25 | 32 | 32 | complex| ELPA (1-GPU) | Daint | **375** | **62.5 nh** |
| **147,456 = 2x768x96** | 18 | 18 | 16 | 16 | double| ELPA (1-GPU) | Daint | **395** | **35.6 nh** |
| **221,184 = 2x48^3** |46 | 84| 16 | 16 | complex| ELPA (1-GPU) | Summit | **736** | **18.8 nh** |
| **221,184 = 2x48^3** |46 | 84| 32 | 32 | complex| ELPA (2-GPU) | Summit | **603** | **15.4 nh** |
| 221,184 |46 | 84| 16 | 16 | complex| ELPA (1-GPU) | Summit | 736 | 18.8 nh |
| 221,184 |46 | 84| 16 | 16 | complex| ELPA (2-GPU) | Summit | 3098 | 79.2 nh |
| 221,184 |46 | 84| 16 | 16 | complex| PZHEEVD | Summit | 5995 | 153.2 nh |
| **500,000 = 2x50^2x100** | 96 | 112 | 16 | 16 | complex| ELPA (1-GPU) | Summit | **2,109** | **150.0 nh** |
......
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  • API version
  • Automatic interpolations
  • Auxiliary tools
  • Browsing the code
  • Broyden algorithm
  • C and CUDA
  • Campaign of calculations
  • Checking correctness of settings
  • Chemical potentials control
  • Code & Results quality
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  • Common failures of time dependent codes
  • Computation domain
  • Configuring GPU machine
  • Constraining densities and potentials
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