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  • Setting up diagonalization engine

Setting up diagonalization engine · Changes

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Update Setting up diagonalization engine authored Dec 17, 2020 by Gabriel Wlazłowski's avatar Gabriel Wlazłowski
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Setting-up-diagonalization-engine.md
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......@@ -46,15 +46,18 @@ It is recommended to use `PZHEEVR`. This engine takes advantage from fact that t
# Benchmarks
| matrix size | p | q | mb | nb | prec. | routine | system | time [sec] | cost |
| ------------|---|---|----|----|--------|---------|--------|------------|------|
| **221,184 = 2*48^3** |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 |
| **524,288=2*64^3** | 96 | 112 | 16 | 16 | complex| ELPA (1-GPU) | Summit | **2,217** | **157.7 nh** |
| **746,496=2*72^3** | 112 | 192 | 16 | 16 | complex| ELPA (1-GPU) | Summit | **3,436** | **488.7 nh** |
| **128,000 = 2*40^3** | 20 | 20 | 32 | 32 | complex| ELPA (1-GPU) | Daint | **220** | **24.4 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=4*64*24^2** | 24 | 25 | 32 | 32 | complex| ELPA (1-GPU) | Daint | **375** | **62.5 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 |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 |
| **524,288 = 2x64^3** | 96 | 112 | 16 | 16 | complex| ELPA (1-GPU) | Summit | **2,217** | **157.7 nh** |
| **746,496 = 2x72^3** | 112 | 192 | 16 | 16 | complex| ELPA (1-GPU) | Summit | **3,436** | **488.7 nh** |
| **1,769,472 = 2x96^3** | 300 | 560 | 32 | 32 | complex| ELPA (1-GPU) | Summit | **52,024** | **57,804 nh** |
(1-GPU): `ELPA_SOLVER_1STAGE`, `ELPA_2STAGE_COMPLEX_GPU`
(2-GPU): `ELPA_SOLVER_2STAGE`, `ELPA_2STAGE_COMPLEX_GPU`
......
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  • API version
  • Automatic interpolations
  • Auxiliary tools
  • Browsing the code
  • Broyden algorithm
  • C and CUDA
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  • Checking correctness of settings
  • Chemical potentials control
  • Code & Results quality
  • Common failures of static codes
  • Common failures of time dependent codes
  • Computation domain
  • Configuring GPU machine
  • Constraining densities and potentials
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