Hybrid programming with MPI & OpenMP - Prace Training Portal

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Mixed QE: Implicit vs Explicit approachImplicit• Linking multi-threading libraries• No control of thread creationoverheadExplicit• <strong>OpenMP</strong> syntax knowledge• Manage code flow and threadRelatively simpleMore efficientIn QE we use both multi-thread parallelization20
Multithread libraries (mkl, acml, essl)• No explicit <strong>OpenMP</strong> directive• Very efficient (in most cases)• No possibility to mix multithread and non multithreadversion of the same library (selective call)• Workaround using omp_set_num_threads()omp_get_max_threads() max threads() not always possible21
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: Changing architecture: HPCxHPCx - W
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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