Hybrid programming with MPI & OpenMP - Prace Training Portal

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Ad-hoc diagonalization• Based on Numerical Recipes/Housolder algorithm (2 subs: LUfactorization + QL rotations ).• Matrix is distributed by row to MPI processes (not likeScaLALPACK), we need an additional redistribution of data.• Numerical consistency and machine precision is managedcarefully (limits based on the physical problem).• Tridiagonal system solved by the root only.REFERENCES :NUMERICAL RECIPES, THE ART OF SCIENTIFIC COMPUTING. W.H. PRESS, B.P. FLANNERY, S.A. TEUKOLSKY, AND W.T.VETTERLING, CAMBRIDGE UNIVERSITY PRESS, CAMBRIDGE.PARALLEL NUMERICAL ALGORITHMS, T.L. FREEMAN AND C.PHILLIPS, PRENTICE HALL INTERNATIONAL (1992).36
Conclusion• Number of cores double every two years• MPI and OpenMP exploit multi-core nodes• Both implicit it and explicit it multi-threadingth • Mixed paradigm: not big effort, good compilers andlibraries• Next challenge: beyond Parallel Computing (reliable, hybrid)37
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 12: Parallelization (before OpenMP)1x1x
Page 15 and 16: HECToR - PSIWAT (DEISA benchmark)Pe
Page 17 and 18: Parallelization Strategy• 3D FFT
Page 19 and 20: Changing architecture: HPCxHPCx - W
Page 21 and 22: Multithread libraries (mkl, acml, e
Page 23 and 24: Understanding QE 3DFFT, Paralleliza
Page 25 and 26: Understanding QE 3DFFT: master-only
Page 27 and 28: QE 3DFFT: multiple • Pros:- Overl
Page 29 and 30: Space Integrals: Electrostatic pote
Page 31 and 32: Point Function evaluation:Exchange
Page 33 and 34: pDO nt = 1, ntypIF ( upf(nt)%tvanp
Page 35: PDSYEVX vs ad-hoc subroutineTurboRV

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