Hybrid programming with MPI & OpenMP - Prace Training Portal

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Performance of Linear Algebra in QEBCX – CINECAHPCx - EPCCLA: Speed‐up, relative to 64 cores Pure MPIFFT: Speed‐up, relative to 64 cores Pure MPI543Pure MPIMPI+OpenMP, 4 threadsMPI+OpenMP, 2 threads543PURE MPIMPI+OpenMP, 4 threadsMPI+OpenMP, 2 threadsMPI+OpenMP, 8 threads2211064 128 256 512 1024064 128 256 512 1024corescoresMatrix size 1024x102422
Understanding QE 3DFFT, Parallelization of Plane WavezxReciprocal SpaceG Plane Wave vectorsψ i( G )E cutzyx0 1 2 3 0 1 2 30 1 2 3 0 1 23012 3Column0123PE 0PE 1PE 2PE 3zρ( G)4E cutCharge density ~ Nx Ny / 5 FFT along zSingle state electronic wave functionxSimilar 3DFFT are present in most ab-initio codes like CPMD23
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: Multithread libraries (mkl, acml, e
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

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