Hybrid programming with MPI & OpenMP - Prace Training Portal

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QE run on most PRACE/DEISA HPC clustersHPCx (EPCC)HECToR (EPCC)LOUHI (SCS)IBM P5, 2560 cores Cray XT4, 11328 AMD cores Cray XT4, 11328 AMD coresBCX (CINECA)IBM LS21, 5120 AMD coresHUYGENS (SARA)IBM, 3328 P6 coresNext to comeSP6 (CINECA)IBM P6, 5576 coresBGP (CINECA)IBM BG/P, 4096 cores1414
HECToR – PSIWAT (DEISA benchmark)Performance of QE, pure MPIHECToR – CNT10POR8 (CINECA benchmark)Speed‐upSpeed‐up87654321256 512 1024 2098 4096STDSCALAPACK3,53,2532,752,52,2521,7515 1,51,251512 1024 2048 4096STDSCALAPACKHPCx – PSIWAT (DEISA benchmark)BCX – W256 (CINECA benchmark)Speed‐upSpeed‐up32,7525 2,554Smaller dataset, no more data to distributeMPI saturate, Here OpenMP can help2,2521,751,5STDSCALAPACK32SCALAPACK1,251256 512 1024164 128 256 512 1024http://www.deisa.eu/science/benchmarking/results15
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 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 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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