Hybrid programming with MPI & OpenMP - Prace Training Portal

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Ab-initio simulations:The “standard d model”“Molecular dynamics”for atomsMa = F = -dE/dRSchroedinger equationfor electronsHψ = Eψe - -e - interactions:Density Functional Theorye - -nuclei interactions:Pseudopotentials“Ab-initio” molecular dynamics = Classical molecular dynamics in thepotential ti energy surface generated by theelectrons in their quantum ground state10
CP (Car-Parrinello)More scalableCode for Car-Parrinello MDDisordered systemsLiquidsFinite temperature!!! Roberto Car & Michele Parrinellodevelop the CP method on aCRAY machine Installed at CINECA !!!PW (Plane Wave)Code for Electronic Structure computationStructure optimizationBorn-Hoppenheimer MDLess scalable11
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 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 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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