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Address OMP issue for large systems #45

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Address OMP issue for large systems #45

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1 change: 1 addition & 0 deletions config/cmake/Findmstore.cmake
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Original file line number Diff line number Diff line change
Expand Up @@ -38,3 +38,4 @@ endif()
unset(_lib)
unset(_pkg)
unset(_url)
unset(_rev)
11 changes: 9 additions & 2 deletions src/multicharge/model.F90
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Expand Up @@ -133,7 +133,7 @@ subroutine get_amat_0d(self, mol, amat)
amat(:, :) = 0.0_wp

!$omp parallel do default(none) schedule(runtime) &
!$omp reduction(+:amat) shared(mol, self) &
!$omp shared(amat, mol, self) &
!$omp private(iat, izp, jat, jzp, gam, vec, r2, tmp)
do iat = 1, mol%nat
izp = mol%id(iat)
Expand All @@ -143,10 +143,13 @@ subroutine get_amat_0d(self, mol, amat)
r2 = vec(1)**2 + vec(2)**2 + vec(3)**2
gam = 1.0_wp / (self%rad(izp)**2 + self%rad(jzp)**2)
tmp = erf(sqrt(r2*gam))/sqrt(r2)
!$omp atomic
amat(jat, iat) = amat(jat, iat) + tmp
!$omp atomic
amat(iat, jat) = amat(iat, jat) + tmp
end do
tmp = self%eta(izp) + sqrt2pi / self%rad(izp)
!$omp atomic
amat(iat, iat) = amat(iat, iat) + tmp
end do

Expand Down Expand Up @@ -174,7 +177,7 @@ subroutine get_amat_3d(self, mol, wsc, alpha, amat)
call get_rec_trans(mol%lattice, rtrans)

!$omp parallel do default(none) schedule(runtime) &
!$omp reduction(+:amat) shared(mol, self, wsc, dtrans, rtrans, alpha, vol) &
!$omp shared(amat, mol, self, wsc, dtrans, rtrans, alpha, vol) &
!$omp private(iat, izp, jat, jzp, gam, wsw, vec, dtmp, rtmp)
do iat = 1, mol%nat
izp = mol%id(iat)
Expand All @@ -186,7 +189,9 @@ subroutine get_amat_3d(self, mol, wsc, alpha, amat)
vec = mol%xyz(:, iat) - mol%xyz(:, jat) - wsc%trans(:, wsc%tridx(img, jat, iat))
call get_amat_dir_3d(vec, gam, alpha, dtrans, dtmp)
call get_amat_rec_3d(vec, vol, alpha, rtrans, rtmp)
!$omp atomic
amat(jat, iat) = amat(jat, iat) + (dtmp + rtmp) * wsw
!$omp atomic
amat(iat, jat) = amat(iat, jat) + (dtmp + rtmp) * wsw
end do
end do
Expand All @@ -197,10 +202,12 @@ subroutine get_amat_3d(self, mol, wsc, alpha, amat)
vec = wsc%trans(:, wsc%tridx(img, iat, iat))
call get_amat_dir_3d(vec, gam, alpha, dtrans, dtmp)
call get_amat_rec_3d(vec, vol, alpha, rtrans, rtmp)
!$omp atomic
amat(iat, iat) = amat(iat, iat) + (dtmp + rtmp) * wsw
end do

dtmp = self%eta(izp) + sqrt2pi / self%rad(izp) - 2 * alpha / sqrtpi
!$omp atomic
amat(iat, iat) = amat(iat, iat) + dtmp
end do

Expand Down
1 change: 1 addition & 0 deletions subprojects/.gitignore
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@@ -1 +1,2 @@
/*/
json-fortran-8.2.5.wrap