Commit 4f5fd8af authored by Gregor Michalicek's avatar Gregor Michalicek

Commented out OpenMP parallelization in vgen/mpmom.F90 (again)

I already commented this out in commit 415885af.
I don't know who commented it in again, but the problem with this parallelization is
not solved. With ifort 18 I obtain for the CuBulkXML test with this parallelization
a qlmp(0,0,1) of (1.490549732270697E+307,-2.695127599127286E-033). Without the
parallelization it looks okay: (0.990659014383078,-2.695127599127286E-033). It may
be that only the 0,0,1 element is affected. But this should be checked before the
parallelization is commented in again.
parent 7fc65bd0
...@@ -202,8 +202,8 @@ contains ...@@ -202,8 +202,8 @@ contains
! q/=0 terms: see (A16) (Coulomb case) or (A18) (Yukawa case) ! q/=0 terms: see (A16) (Coulomb case) or (A18) (Yukawa case)
od = oneD%odi%d1 od = oneD%odi%d1
!$omp parallel do default( shared ) private( pylm, nqpw, n, sk3r, aj, rl2, sk3i, & ! !$omp parallel do default( shared ) private( pylm, nqpw, n, sk3r, aj, rl2, sk3i, &
!$omp& l, cil, ll1, m, lm, k ) reduction( +:qlmp ) ! !$omp& l, cil, ll1, m, lm, k ) reduction( +:qlmp )
do k = mpi%irank+2, stars%ng3, mpi%isize do k = mpi%irank+2, stars%ng3, mpi%isize
if ( od ) then if ( od ) then
call od_phasy( atoms%ntype, stars%ng3, atoms%nat, atoms%lmaxd, atoms%ntype, & call od_phasy( atoms%ntype, stars%ng3, atoms%nat, atoms%lmaxd, atoms%ntype, &
...@@ -238,7 +238,7 @@ contains ...@@ -238,7 +238,7 @@ contains
end do ! l = 0, atoms%lmax(n) end do ! l = 0, atoms%lmax(n)
end do ! n = 1, atoms%ntype end do ! n = 1, atoms%ntype
end do ! k = 2, stars%ng3 end do ! k = 2, stars%ng3
!$omp end parallel do ! !$omp end parallel do
#ifdef CPP_MPI #ifdef CPP_MPI
print *, "mpi", mpi%irank, qlmp(0,0,:) print *, "mpi", mpi%irank, qlmp(0,0,:)
call MPI_REDUCE( qlmp, qlmp_out, size(qlmp), MPI_DOUBLE_COMPLEX, MPI_SUM, 0, mpi%mpi_comm, ierr ) call MPI_REDUCE( qlmp, qlmp_out, size(qlmp), MPI_DOUBLE_COMPLEX, MPI_SUM, 0, mpi%mpi_comm, ierr )
......
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