From ae07faa030d953cdfa63565591613a81a5625052 Mon Sep 17 00:00:00 2001 From: Silvia Amabilino Date: Fri, 28 Sep 2018 14:37:44 +0100 Subject: [PATCH] Temporary fix for issue #90 --- qml/representations/facsf.f90 | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/qml/representations/facsf.f90 b/qml/representations/facsf.f90 index bc05521c8..3d794d7fb 100644 --- a/qml/representations/facsf.f90 +++ b/qml/representations/facsf.f90 @@ -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) @@ -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)