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Omp reduction bugfix #95

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Nov 13, 2018
Merged

Omp reduction bugfix #95

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ac0672d
Minor formatting changes. Removed omp from a loop that didn't seem safe.
larsbratholm Oct 4, 2018
9316c1b
Fixed omp issue that resulted in inconsistent sorting
larsbratholm Oct 4, 2018
12bc8d9
Revert changes to test.
larsbratholm Oct 4, 2018
0a44972
Merge branch 'develop' into omp_reduction_bugfix
larsbratholm Oct 9, 2018
37c3dae
Merge branch 'develop' into omp_reduction_bugfix
andersx Nov 13, 2018
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88 changes: 45 additions & 43 deletions qml/representations/frepresentations.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -35,22 +35,19 @@ subroutine get_indices(natoms, nuclear_charges, type1, n, type1_indices)
integer, dimension(:), intent(out) :: type1_indices
integer :: j

!$OMP PARALLEL DO REDUCTION(+:n)
do j = 1, natoms
if (nuclear_charges(j) == type1) then
! this shouldn't be a race condition
n = n + 1
type1_indices(n) = j
endif
enddo
!$OMP END PARALLEL DO

end subroutine get_indices

end module representations

subroutine fgenerate_coulomb_matrix(atomic_charges, coordinates, nmax, cm)

implicit none

double precision, dimension(:), intent(in) :: atomic_charges
Expand Down Expand Up @@ -223,6 +220,7 @@ subroutine fgenerate_local_coulomb_matrix(central_atom_indices, central_natoms,
integer :: idx

double precision, allocatable, dimension(:, :) :: row_norms
double precision, allocatable, dimension(:) :: row_norms_l
double precision :: pair_norm
double precision :: prefactor
double precision :: norm
Expand Down Expand Up @@ -303,15 +301,17 @@ subroutine fgenerate_local_coulomb_matrix(central_atom_indices, central_natoms,
! Allocate temporary
allocate(pair_distance_matrix(natoms, natoms, central_natoms))
allocate(row_norms(natoms, central_natoms))
allocate(row_norms_l(natoms))

pair_distance_matrix = 0.0d0
row_norms = 0.0d0


!$OMP PARALLEL DO PRIVATE(pair_norm, prefactor, k) REDUCTION(+:row_norms) COLLAPSE(2)
do i = 1, natoms
do l = 1, central_natoms
k = central_atom_indices(l)
!$OMP PARALLEL DO PRIVATE(pair_norm, prefactor, k, row_norms_l)
do l = 1, central_natoms
k = central_atom_indices(l)
row_norms_l = 0.0d0
do i = 1, natoms
! self interaction
if (distance_matrix(i,k) > cent_cutoff) then
cycle
Expand All @@ -325,7 +325,7 @@ subroutine fgenerate_local_coulomb_matrix(central_atom_indices, central_natoms,

pair_norm = prefactor * prefactor * 0.5d0 * atomic_charges(i) ** 2.4d0
pair_distance_matrix(i,i,l) = pair_norm
row_norms(i,l) = row_norms(i,l) + pair_norm * pair_norm
row_norms_l(i) = row_norms_l(i) + pair_norm * pair_norm

do j = i+1, natoms
if (distance_matrix(j,k) > cent_cutoff) then
Expand Down Expand Up @@ -353,34 +353,36 @@ subroutine fgenerate_local_coulomb_matrix(central_atom_indices, central_natoms,
pair_distance_matrix(i, j, l) = pair_norm
pair_distance_matrix(j, i, l) = pair_norm
pair_norm = pair_norm * pair_norm
row_norms(i,l) = row_norms(i,l) + pair_norm
row_norms(j,l) = row_norms(j,l) + pair_norm
row_norms_l(i) = row_norms_l(i) + pair_norm
row_norms_l(j) = row_norms_l(j) + pair_norm
enddo
enddo
row_norms(:,l) = row_norms_l
enddo
!$OMP END PARALLEL DO

! Clean up
deallocate(row_norms_l)

! Allocate temporary
allocate(sorted_atoms_all(natoms, central_natoms))

!$OMP PARALLEL DO PRIVATE(k)
do l = 1, central_natoms
k = central_atom_indices(l)
row_norms(k,l) = huge_double
enddo
do l = 1, central_natoms
k = central_atom_indices(l)
row_norms(k,l) = huge_double
enddo
!$OMP END PARALLEL DO

!$OMP PARALLEL DO PRIVATE(j,k)
do l = 1, central_natoms
k = central_atom_indices(l)
!$OMP CRITICAL
do i = 1, cutoff_count(k)
j = maxloc(row_norms(:,l), dim=1)
sorted_atoms_all(i, l) = j
row_norms(j,l) = 0.0d0
enddo
!$OMP END CRITICAL
do l = 1, central_natoms
k = central_atom_indices(l)
do i = 1, cutoff_count(k)
j = maxloc(row_norms(:,l), dim=1)
sorted_atoms_all(i, l) = j
row_norms(j,l) = 0.0d0
enddo
enddo
!$OMP END PARALLEL DO

! Clean up
Expand All @@ -392,17 +394,17 @@ subroutine fgenerate_local_coulomb_matrix(central_atom_indices, central_natoms,
cm = 0.0d0

!$OMP PARALLEL DO PRIVATE(i, j, k, idx)
do l = 1, central_natoms
k = central_atom_indices(l)
do m = 1, cutoff_count(k)
i = sorted_atoms_all(m, l)
idx = (m*m+m)/2 - m
do n = 1, m
j = sorted_atoms_all(n, l)
cm(l, idx+n) = pair_distance_matrix(i,j,l)
enddo
do l = 1, central_natoms
k = central_atom_indices(l)
do m = 1, cutoff_count(k)
i = sorted_atoms_all(m, l)
idx = (m*m+m)/2 - m
do n = 1, m
j = sorted_atoms_all(n, l)
cm(l, idx+n) = pair_distance_matrix(i,j,l)
enddo
enddo
enddo
!$OMP END PARALLEL DO


Expand Down Expand Up @@ -541,11 +543,11 @@ subroutine fgenerate_atomic_coulomb_matrix(central_atom_indices, central_natoms,
do l = 1, central_natoms
k = central_atom_indices(l)
!$OMP CRITICAL
do i = 1, cutoff_count(k)
j = minloc(distance_matrix_tmp(:,k), dim=1)
sorted_atoms_all(i, l) = j
distance_matrix_tmp(j, k) = huge_double
enddo
do i = 1, cutoff_count(k)
j = minloc(distance_matrix_tmp(:,k), dim=1)
sorted_atoms_all(i, l) = j
distance_matrix_tmp(j, k) = huge_double
enddo
!$OMP END CRITICAL
enddo
!$OMP END PARALLEL DO
Expand Down Expand Up @@ -735,12 +737,12 @@ subroutine fgenerate_bob(atomic_charges, coordinates, nuclear_charges, id, &

n = 0
!$OMP PARALLEL DO REDUCTION(+:n)
do i = 1, nid
n = n + nmax(i) * (1 + nmax(i))
do j = 1, i - 1
n = n + 2 * nmax(i) * nmax(j)
enddo
do i = 1, nid
n = n + nmax(i) * (1 + nmax(i))
do j = 1, i - 1
n = n + 2 * nmax(i) * nmax(j)
enddo
enddo
!$OMP END PARALLEL DO

if (n /= 2*ncm) then
Expand Down