Hybrid programming with MPI & OpenMP - Prace Training Portal

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ScaLAPACKdiagonalization• TurboRVB• Ill conditioned matrix25000x250002 • PDSYEVD, PDSYEVX• HUYGENS (sara)• DECI - QMCHTC• Ad-hoc diagonalization34
PDSYEVX vs ad-hoc subroutineTurboRVB: Localized orbitals DFT + Quantum Monte Carlo for isolated and periodic systemStarting Hamiltonian from trial non orthogonal localized orbitalsIll conditioned symmetric matrix with a lot of eigenvalues close to zeroPDSYEVX require larger and larger working space and longer and longer time to convergeAd-hoc parallel subroutine using mixed MPI+OpenMPSlower for standard matrix but not dependent from the condition number,No additional working space.35
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 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: pDO nt = 1, ntypIF ( upf(nt)%tvanp
Page 37 and 38: Conclusion• Number of cores doubl

Hybrid programming with MPI & OpenMP - Prace Training Portal

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