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Update OpenMP parallelization in WSC to avoid data-races #1191

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merged 12 commits into from
Feb 13, 2025
Merged

Update OpenMP parallelization in WSC to avoid data-races #1191

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7fb75bf
Remove OpenMP parallelization in WSC to avoid data-races
foxtran Feb 11, 2025
5e78524
Revert "Remove OpenMP parallelization in WSC to avoid data-races"
foxtran Feb 11, 2025
baf5f76
mindist,minpos,nmindist,nminpos must be private
foxtran Feb 11, 2025
2800fed
Use collapse(2)
foxtran Feb 11, 2025
37782e5
Update OpenMP statement
foxtran Feb 11, 2025
afe798e
Split parallel and do statements
foxtran Feb 12, 2025
390a366
Set values to default at each iteration
foxtran Feb 12, 2025
eb0537f
Do allocation in parallel region
foxtran Feb 12, 2025
c597603
Private aa,bb,cc
foxtran Feb 13, 2025
aff1908
Explicitly deallocate temp arrays at the end of OMP scope
foxtran Feb 13, 2025
5145905
No need for extra update of values
foxtran Feb 13, 2025
3886868
Remove ich
foxtran Feb 13, 2025
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29 changes: 15 additions & 14 deletions src/generate_wsc.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -29,7 +29,7 @@ subroutine generate_wsc(mol,wsc)
! Variables
! ------------------------------------------------------------------------
integer :: rep(3)
integer :: ii,jj,ich
integer :: ii,jj
integer :: aa,bb,cc
integer :: c,wc
integer :: minpos
Expand All @@ -54,22 +54,22 @@ subroutine generate_wsc(mol,wsc)
call wsc%allocate(mol%n,rep)

! ------------------------------------------------------------------------
! initialize
! ------------------------------------------------------------------------
allocate( lattr(3,wsc%cells), source = 0 )
allocate( dist(wsc%cells), source = 0.0_wp )
allocate( trans(wsc%cells), source = .true. )
! ------------------------------------------------------------------------
! Create the Wigner-Seitz Cell (WSC)
! ------------------------------------------------------------------------
wsc%at = 0
wsc%itbl= 0
!$omp parallel default(none) &
!$omp private(ii,jj,wc,c,dist,trans,t,lattr,rw) &
!$omp shared(mol,wsc,rep) &
!$omp shared(mindist,minpos,nmindist,nminpos)
!$omp do schedule(dynamic)

!$omp parallel default(none) &
!$omp private(ii,jj,aa,bb,cc,wc,c,dist,trans,t,lattr,rw) &
!$omp shared(mol,wsc,rep) &
!$omp private(mindist,minpos,nmindist,nminpos)

allocate( lattr(3,wsc%cells), source = 0 )
allocate( dist(wsc%cells), source = 0.0_wp )
allocate( trans(wsc%cells), source = .true. )

! Each WSC of one atom consists of n atoms
!$omp do collapse(2) schedule(dynamic,32)
do ii=1,mol%n
do jj=1,mol%n
!if (ii.eq.jj) cycle
Expand Down Expand Up @@ -123,7 +123,8 @@ subroutine generate_wsc(mol,wsc)
endif
end do
end do
!$omp enddo
!$omp endparallel
!$omp end do
deallocate(lattr, dist, trans)
!$omp end parallel

end subroutine generate_wsc