diff --git a/python/damask/VERSION b/python/damask/VERSION index 13d57229b..2a51b3669 100644 --- a/python/damask/VERSION +++ b/python/damask/VERSION @@ -1 +1 @@ -v3.0.0-alpha4-182-gac6d31b1f +v3.0.0-alpha4-205-g5d0c0f428 diff --git a/src/DAMASK_interface.f90 b/src/DAMASK_interface.f90 index 52f58d363..ca3179afc 100644 --- a/src/DAMASK_interface.f90 +++ b/src/DAMASK_interface.f90 @@ -139,10 +139,10 @@ subroutine DAMASK_interface_init print'(a)', ' Optional arguments:' print'(/,a)',' --workingdirectory PathToWorkingDirectory' print'(a)', ' Specifies the working directory and overwrites the default ./' - print'(a)', ' Make sure the file "material.config" exists in the working' + print'(a)', ' Make sure the file "material.yaml" exists in the working' print'(a)', ' directory.' - print'(a)', ' For further configuration place "numerics.config"' - print'(a)',' and "debug.config" in that directory.' + print'(a)', ' For further configuration place "numerics.yaml"' + print'(a)',' and "debug.yaml" in that directory.' print'(/,a)',' --restart N' print'(a)', ' Reads in increment N and continues with calculating' print'(a)', ' increment N+1 based on this.' diff --git a/src/element.f90 b/src/element.f90 index 5b7af36bd..b061f942d 100644 --- a/src/element.f90 +++ b/src/element.f90 @@ -151,6 +151,7 @@ module element integer, dimension(NIPNEIGHBOR(CELLTYPE(1)),NIP(1)), parameter :: IPNEIGHBOR1 = & reshape([& -2,-3,-1 & +! Note: This fix is for gfortran 9 only. gfortran 8 supports neither, gfortran > 9 both variants #if !defined(__GFORTRAN__) ],shape(IPNEIGHBOR1)) #else diff --git a/src/math.f90 b/src/math.f90 index a48f44b93..71cbcffec 100644 --- a/src/math.f90 +++ b/src/math.f90 @@ -90,12 +90,12 @@ subroutine math_init integer, dimension(:), allocatable :: randInit class(tNode), pointer :: & num_generic - + print'(/,a)', ' <<<+- math init -+>>>'; flush(IO_STDOUT) num_generic => config_numerics%get('generic',defaultVal=emptyDict) randomSeed = num_generic%get_asInt('random_seed', defaultVal = 0) - + call random_seed(size=randSize) allocate(randInit(randSize)) if (randomSeed > 0) then @@ -233,7 +233,7 @@ end function math_range !-------------------------------------------------------------------------------------------------- -!> @brief second rank identity tensor of specified dimension +!> @brief Rank two identity tensor of specified dimension. !-------------------------------------------------------------------------------------------------- pure function math_eye(d) @@ -250,21 +250,25 @@ end function math_eye !-------------------------------------------------------------------------------------------------- -!> @brief symmetric fourth rank identity tensor of specified dimension +!> @brief Symmetric rank four identity tensor. ! from http://en.wikipedia.org/wiki/Tensor_derivative_(continuum_mechanics)#Derivative_of_a_second-order_tensor_with_respect_to_itself !-------------------------------------------------------------------------------------------------- -pure function math_identity4th(d) +pure function math_identity4th() + + real(pReal), dimension(3,3,3,3) :: math_identity4th - integer, intent(in) :: d !< tensor dimension integer :: i,j,k,l - real(pReal), dimension(d,d,d,d) :: math_identity4th - real(pReal), dimension(d,d) :: identity2nd - identity2nd = math_eye(d) - do i=1,d; do j=1,d; do k=1,d; do l=1,d - math_identity4th(i,j,k,l) = 0.5_pReal & - *(identity2nd(i,k)*identity2nd(j,l)+identity2nd(i,l)*identity2nd(j,k)) + +#ifndef __INTEL_COMPILER + do concurrent(i=1:3, j=1:3, k=1:3, l=1:3) + math_identity4th(i,j,k,l) = 0.5_pReal*(math_I3(i,k)*math_I3(j,l)+math_I3(i,l)*math_I3(j,k)) + enddo +#else + do i=1,3; do j=1,3; do k=1,3; do l=1,3 + math_identity4th(i,j,k,l) = 0.5_pReal*(math_I3(i,k)*math_I3(j,l)+math_I3(i,l)*math_I3(j,k)) enddo; enddo; enddo; enddo +#endif end function math_identity4th @@ -331,9 +335,16 @@ pure function math_outer(A,B) real(pReal), dimension(size(A,1),size(B,1)) :: math_outer integer :: i,j + +#ifndef __INTEL_COMPILER + do concurrent(i=1:size(A,1), j=1:size(B,1)) + math_outer(i,j) = A(i)*B(j) + enddo +#else do i=1,size(A,1); do j=1,size(B,1) math_outer(i,j) = A(i)*B(j) enddo; enddo +#endif end function math_outer @@ -373,9 +384,16 @@ pure function math_mul3333xx33(A,B) real(pReal), dimension(3,3) :: math_mul3333xx33 integer :: i,j + +#ifndef __INTEL_COMPILER + do concurrent(i=1:3, j=1:3) + math_mul3333xx33(i,j) = sum(A(i,j,1:3,1:3)*B(1:3,1:3)) + enddo +#else do i=1,3; do j=1,3 math_mul3333xx33(i,j) = sum(A(i,j,1:3,1:3)*B(1:3,1:3)) enddo; enddo +#endif end function math_mul3333xx33 @@ -390,9 +408,16 @@ pure function math_mul3333xx3333(A,B) real(pReal), dimension(3,3,3,3), intent(in) :: B real(pReal), dimension(3,3,3,3) :: math_mul3333xx3333 + +#ifndef __INTEL_COMPILER + do concurrent(i=1:3, j=1:3, k=1:3, l=1:3) + math_mul3333xx3333(i,j,k,l) = sum(A(i,j,1:3,1:3)*B(1:3,1:3,k,l)) + enddo +#else do i=1,3; do j=1,3; do k=1,3; do l=1,3 math_mul3333xx3333(i,j,k,l) = sum(A(i,j,1:3,1:3)*B(1:3,1:3,k,l)) enddo; enddo; enddo; enddo +#endif end function math_mul3333xx3333 @@ -699,6 +724,7 @@ pure function math_6toSym33(v6,weighted) real(pReal), dimension(6) :: w integer :: i + if(present(weighted)) then w = merge(INVNRMMANDEL,1.0_pReal,weighted) else @@ -723,9 +749,16 @@ pure function math_3333to99(m3333) integer :: i,j + +#ifndef __INTEL_COMPILER + do concurrent(i=1:9, j=1:9) + math_3333to99(i,j) = m3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) + enddo +#else do i=1,9; do j=1,9 math_3333to99(i,j) = m3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) enddo; enddo +#endif end function math_3333to99 @@ -740,9 +773,15 @@ pure function math_99to3333(m99) integer :: i,j +#ifndef __INTEL_COMPILER + do concurrent(i=1:9, j=1:9) + math_99to3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) = m99(i,j) + enddo +#else do i=1,9; do j=1,9 math_99to3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) = m99(i,j) enddo; enddo +#endif end function math_99to3333 @@ -762,15 +801,22 @@ pure function math_sym3333to66(m3333,weighted) real(pReal), dimension(6) :: w integer :: i,j + if(present(weighted)) then w = merge(NRMMANDEL,1.0_pReal,weighted) else w = NRMMANDEL endif +#ifndef __INTEL_COMPILER + do concurrent(i=1:6, j=1:6) + math_sym3333to66(i,j) = w(i)*w(j)*m3333(MAPNYE(1,i),MAPNYE(2,i),MAPNYE(1,j),MAPNYE(2,j)) + enddo +#else do i=1,6; do j=1,6 math_sym3333to66(i,j) = w(i)*w(j)*m3333(MAPNYE(1,i),MAPNYE(2,i),MAPNYE(1,j),MAPNYE(2,j)) enddo; enddo +#endif end function math_sym3333to66 @@ -790,6 +836,7 @@ pure function math_66toSym3333(m66,weighted) real(pReal), dimension(6) :: w integer :: i,j + if(present(weighted)) then w = merge(INVNRMMANDEL,1.0_pReal,weighted) else @@ -815,6 +862,7 @@ pure function math_Voigt66to3333(m66) real(pReal), dimension(6,6), intent(in) :: m66 !< 6x6 matrix integer :: i,j + do i=1,6; do j=1, 6 math_Voigt66to3333(MAPVOIGT(1,i),MAPVOIGT(2,i),MAPVOIGT(1,j),MAPVOIGT(2,j)) = m66(i,j) math_Voigt66to3333(MAPVOIGT(2,i),MAPVOIGT(1,i),MAPVOIGT(1,j),MAPVOIGT(2,j)) = m66(i,j) @@ -868,10 +916,11 @@ subroutine math_eigh(w,v,error,m) real(pReal), dimension(size(m,1)), intent(out) :: w !< eigenvalues real(pReal), dimension(size(m,1),size(m,1)), intent(out) :: v !< eigenvectors logical, intent(out) :: error - + integer :: ierr real(pReal), dimension(size(m,1)**2) :: work + v = m ! copy matrix to input (doubles as output) array call dsyev('V','U',size(m,1),v,size(m,1),w,work,size(work,1),ierr) error = (ierr /= 0) @@ -1229,6 +1278,9 @@ subroutine selfTest if(dNeq(math_det33(math_symmetric33(t33)),math_detSym33(math_symmetric33(t33)),tol=1.0e-12_pReal)) & error stop 'math_det33/math_detSym33' + if(any(dNeq(t33+transpose(t33),math_mul3333xx33(math_identity4th(),t33+transpose(t33))))) & + error stop 'math_mul3333xx33/math_identity4th' + if(any(dNeq0(math_eye(3),math_inv33(math_I3)))) & error stop 'math_inv33(math_I3)'