Hybrid programming with MPI & OpenMP - Prace Training Portal

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Space Integral: Non local energyless simple loop parallelization!$omp parallel default(shared), &!$omp private(is,iv,ijv,isa,ism,ia,inl,jnl,sums,i,iss,sumt), reduction(+:ennl)do is = 1, nspdo iv = 1, nh(is)do jv = iv, nh(is)ijv = (jv-1)*jv/2 + iv!$omp doisa = 0do ism = 1, is - 1isa = isa + na(ism)end do!$omp do!$omp end doend doend doend do!$omp end parallel...do i = 1, ndo ia = 1, na(is)inl = ish(is)+(iv-1)*na(is)+iajnl = ish(is)+(jv-1)*na(is)+iaisa = isa+1sums = 0.d0Larger parallel region to reduceThe fork/join overheadiss = ispin(i)sums(iss) = sums(iss) + f(i) * bec(inl,i) * bec(jnl,i)end dosumt = 0.d0do iss = 1, nspin!$ d ll l rhovan( ijv, isa, iss ) = sums( iss )sumt = sumt + sums( iss )end doif( iv .ne. jv ) sumt = 2.d0 * sumtennl = ennl + sumt * dvan( jv, iv, is)end do!$omp end do30
Point Function evaluation:Exchange and Correlation energy!$omp parallel do private( rhox, arhox, ex, ec, vx, vc ), reduction(+:etxc)do ir = 1, nnrrhox = rhor (ir, nspin)arhox = abs (rhox)if (arhox.gt.1.d-30) thenCALL xc( arhox, ex, ec, vx(1), vc(1) )v(ir,nspin) = e2 * (vx(1)( + vc(1) )etxc = etxc + e2 * (ex + ec) * rhoxendifenddo!$omp end parallel doReal space electronic charge densityXC functional (external subroutine)XC PotentialXC Energy31
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: Space Integrals: Electrostatic pote
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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