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Temporary fix for issue #90 #91

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Sep 28, 2018
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Temporary fix for issue #90 #91

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6 changes: 3 additions & 3 deletions qml/representations/facsf.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -371,8 +371,8 @@ subroutine fgenerate_acsf_and_gradients(coordinates, nuclear_charges, elements,
allocate(radial_part(nbasis2))
allocate(part(nbasis2))

!$OMP PARALLEL DO PRIVATE(m,n,rij,invrij,radial_base,radial,radial_part,part) REDUCTION(+:rep,grad) &
!$OMP SCHEDULE(dynamic)
!!$OMP PARALLEL DO PRIVATE(m,n,rij,invrij,radial_base,radial,radial_part,part) REDUCTION(+:rep,grad) &
!!$OMP SCHEDULE(dynamic)
do i = 1, natoms
! The element index of atom i
m = element_types(i)
Expand Down Expand Up @@ -404,7 +404,7 @@ subroutine fgenerate_acsf_and_gradients(coordinates, nuclear_charges, elements,
endif
enddo
enddo
!$OMP END PARALLEL DO
!!$OMP END PARALLEL DO

deallocate(radial_base)
deallocate(radial)
Expand Down