Hybrid programming with MPI & OpenMP - Prace Training Portal

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Main Algorithms in QE• 3D FFT• Linear Algebra– Matrix Matrix Multiplicationli – less Matrix-Vector and Vector-Vector– Eigenvalues and Eigenvectors computation• Space integrals• Point function evaluations16
Parallelization Strategy• 3D FFT ad hoc MPI & OpenMP driver• Liear Algebra ScalaPACK + blas multithread• Space integrals MPI & OpenMP loops parallelization andreduction• Point functionevaluationsMPI & OpenMP loops parallelization17
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: HECToR - PSIWAT (DEISA benchmark)Pe
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 and 36: PDSYEVX vs ad-hoc subroutineTurboRV
Page 37 and 38: Conclusion• Number of cores doubl

Hybrid programming with MPI & OpenMP - Prace Training Portal

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