Merge remote-tracking branch 'origin/development' into YAML-improvements

python/damask/VERSION

@@ -1 +1 @@
-v3.0.0-alpha4-182-gac6d31b1f
+v3.0.0-alpha4-205-g5d0c0f428

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)',  '        For further configuration place "numerics.yaml"'
-        print'(a)','            and "debug.config" in that directory.'
+        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.'

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

src/math.f90

@@ -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
+#ifndef __INTEL_COMPILER
-    math_identity4th(i,j,k,l) = 0.5_pReal &
+  do concurrent(i=1:3, j=1:3, k=1:3, l=1:3)
-                              *(identity2nd(i,k)*identity2nd(j,l)+identity2nd(i,l)*identity2nd(j,k))
+    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)
@@ -872,6 +920,7 @@ subroutine math_eigh(w,v,error,m)
   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)'