Hybrid programming with MPI & OpenMP - Prace Training Portal

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Parallelization (before <strong>OpenMP</strong>)1x1xN proc grid√N x √N proc gridstatesParallelization over ImagesEnergy barrier evaluationCharge densityHamiltonianstatesParallelization over Pools:K-points sempling ofParallelization of the FFTParallelization ofBrillouin Zone.Electronic band structureReal and Reciprocal SpaceDecomposition.One FFT for each electronBands structure.Matrix DiagonalizationAt least one state foreach electronLoosely coupledTightly coupled12
Page 1 and 2: workshop on application porting and
Page 3 and 4: Motivation:Paradigm Change in HPC30
Page 5 and 6: Standard de-factoMPI (inter node)Op
Page 7 and 8: Mixed Paradigm• PROS:- Better use
Page 10 and 11: Ab-initio simulations:The “standa
Page 14 and 15: QE run on most PRACE/DEISA HPC clus
Page 16 and 17: Main Algorithms in QE• 3D FFT•
Page 18 and 19: MPI & OpenMP works!BCX - W256 (CINE
Page 20 and 21: Mixed QE: Implicit vs Explicit appr
Page 22 and 23: Performance of Linear Algebra in QE
Page 24 and 25: Understanding QE 3DFFT,task groupsP
Page 26 and 27: QE 3DFFT: funneled26
Page 28 and 29: Performance of the 3DFFT in QEBCX -
Page 30 and 31: Space Integral: Non local energyles
Page 32 and 33: Gram-Smith kernel:dealing with thre
Page 34 and 35: ScaLAPACKdiagonalization• TurboRV
Page 36 and 37: Ad-hoc diagonalization• Based on
Page 38: Acknowledgment• Filippo Spiga (Un

Hybrid programming with MPI & OpenMP - Prace Training Portal

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