Hybrid programming with MPI & OpenMP - Prace Training Portal

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Understanding QE 3DFFT,task groupsP0G0G1P1P2G2P3pis(i)G3Number of electronic statesdo i = 1, ndo i = 1, n/groupsize, groupsizecompute 3D FFT( psi(i) )merge( psi( i ), psi( i + 1 ), … , &end do psi( i + groupsize - 1) )compute groupsize 3D FFT(at the same time)Single electron wave functionsend do24
Understanding QE 3DFFT: master-onlyLocal (to each MPI process)number of “z” stickdistributed to threadsThread privateParallel transpose(implemented with isend/irecv)Local (to each MPI process)number of “xy” planeDistributed to threadsThread private25
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: Understanding QE 3DFFT, Paralleliza
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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