Merge branch 'MiscImprovements' into 'development'

Misc improvements

See merge request damask/DAMASK!58

CMakeLists.txt

@@ -445,6 +445,33 @@ elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
 
   # Additional options
   # -fdefault-integer-8: Use it to set precision to 8 bytes for integer, don't use it for the standard case of pInt=4 (there is no -fdefault-integer-4)
+
+
+###################################################################################################
+# PGI Compiler
+###################################################################################################
+elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "PGI")
+
+  if (OPTIMIZATION STREQUAL "OFF")
+    set (OPTIMIZATION_FLAGS "-O0"       )
+  elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
+    set (OPTIMIZATION_FLAGS "-O2")
+  elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
+    set (OPTIMIZATION_FLAGS "-O3")
+  endif ()
+
+
+#------------------------------------------------------------------------------------------------
+# Fine tuning compilation options
+  set (COMPILE_FLAGS "${COMPILE_FLAGS} -Mpreprocess")
+  # preprocessor
+
+  set (STANDARD_CHECK "-Mallocatable=03")
+
+#------------------------------------------------------------------------------------------------
+# Runtime debugging
+  set (DEBUG_FLAGS "${DEBUG_FLAGS} -g")
+  # Includes debugging information in the object module; sets the optimization level to zero unless a -⁠O option is present on the command line
 else ()
   message (FATAL_ERROR "Compiler type (CMAKE_Fortran_COMPILER_ID) not recognized")
 endif ()

src/FEM_utilities.f90

@@ -162,7 +162,6 @@ subroutine utilities_init()
 
  character(len=1024)                :: petsc_optionsPhysics
  integer(pInt)                      :: dimPlex
- integer(pInt)                      :: headerID = 205_pInt
  PetscInt,    allocatable           :: nEntities(:), nOutputCells(:), nOutputNodes(:)
  PetscInt                           :: dim
  PetscErrorCode                     :: ierr
@@ -213,13 +212,6 @@ subroutine utilities_init()
  nOutputCells(worldrank+1) = count(material_homog > 0_pInt)
  call MPI_Allreduce(MPI_IN_PLACE,nOutputNodes,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr)
  call MPI_Allreduce(MPI_IN_PLACE,nOutputCells,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr)
- if (worldrank == 0_pInt) then
-   open(unit=headerID, file=trim(getSolverJobName())//'.header', &
-        form='FORMATTED', status='REPLACE')
-   write(headerID, '(a,i0)') 'dimension : ',   dimPlex                                             
-   write(headerID, '(a,i0)') 'number of nodes : ', sum(nOutputNodes)
-   write(headerID, '(a,i0)') 'number of cells : ', sum(nOutputCells)
- endif 
 
 end subroutine utilities_init
 

src/compilation_info.f90

@@ -1,9 +1,13 @@
+! https://github.com/jeffhammond/HPCInfo/blob/master/docs/Preprocessor-Macros.md
 #if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
   write(6,*) 'Compiled with ', compiler_version()
   write(6,*) 'With options  ', compiler_options()
-#else
+#elif defined(__INTEL_COMPILER)
   write(6,'(a,i4.4,a,i8.8)') ' Compiled with Intel fortran version ', __INTEL_COMPILER,&
                                                      ', build date ', __INTEL_COMPILER_BUILD_DATE
+#elif defined(__PGI)
+  write(6,'(a,i4.4,a,i8.8)') ' Compiled with PGI fortran version ', __PGIC__,&
+                                                               '.', __PGIC_MINOR__
 #endif
 write(6,*) 'Compiled on ', __DATE__,' at ',__TIME__
 write(6,*)

src/math.f90

@@ -118,6 +118,9 @@ module math
 !---------------------------------------------------------------------------------------------------
 
  public :: &
+#if defined(__PGI)
+   norm2, &
+#endif
    math_init, &
    math_qsort, &
    math_expand, &
@@ -351,20 +354,38 @@ end subroutine math_check
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Quicksort algorithm for two-dimensional integer arrays
-! Sorting is done with respect to array(1,:)
+! Sorting is done with respect to array(sort,:) and keeps array(/=sort,:) linked to it.
-! and keeps array(2:N,:) linked to it.
+! default: sort=1
 !--------------------------------------------------------------------------------------------------
-recursive subroutine math_qsort(a, istart, iend)
+recursive subroutine math_qsort(a, istart, iend, sortDim)
 
  implicit none
  integer(pInt), dimension(:,:), intent(inout) :: a
- integer(pInt), intent(in) :: istart,iend
+ integer(pInt), intent(in),optional :: istart,iend, sortDim
- integer(pInt) :: ipivot
+ integer(pInt) :: ipivot,s,e,d
  
- if (istart < iend) then
+ if(present(istart)) then
-   ipivot = qsort_partition(a,istart, iend)
+   s = istart
-   call math_qsort(a, istart, ipivot-1_pInt)
+ else
-   call math_qsort(a, ipivot+1_pInt, iend)
+   s = lbound(a,2)
+ endif
+ 
+ if(present(iend)) then
+   e = iend
+ else
+   e = ubound(a,2)
+ endif
+ 
+  if(present(sortDim)) then
+   d = sortDim
+ else
+   d = 1
+ endif
+  
+ if (s < e) then
+   ipivot = qsort_partition(a,s, e, d)
+   call math_qsort(a, s, ipivot-1_pInt, d)
+   call math_qsort(a, ipivot+1_pInt, e, d)
  endif
 
 !--------------------------------------------------------------------------------------------------
@@ -373,37 +394,34 @@ recursive subroutine math_qsort(a, istart, iend)
  !-------------------------------------------------------------------------------------------------
  !> @brief Partitioning required for quicksort
  !-------------------------------------------------------------------------------------------------
- integer(pInt) function qsort_partition(a, istart, iend)
+ integer(pInt) function qsort_partition(a, istart, iend, sort)
  
    implicit none
    integer(pInt), dimension(:,:), intent(inout) :: a
-   integer(pInt), intent(in) :: istart,iend
+   integer(pInt),                 intent(in)    :: istart,iend,sort
-   integer(pInt) :: i,j,k,tmp
+   integer(pInt), dimension(size(a,1))          :: tmp
+   integer(pInt) :: i,j
   
    do
-  ! find the first element on the right side less than or equal to the pivot point
+     ! find the first element on the right side less than or equal to the pivot point
      do j = iend, istart, -1_pInt
-       if (a(1,j) <= a(1,istart)) exit
+       if (a(sort,j) <= a(sort,istart)) exit
      enddo
-  ! find the first element on the left side greater than the pivot point
+     ! find the first element on the left side greater than the pivot point
      do i = istart, iend
-       if (a(1,i) > a(1,istart)) exit
+       if (a(sort,i) > a(sort,istart)) exit
      enddo
-     if (i < j) then ! if the indexes do not cross, exchange values
+     cross: if (i >= j) then ! if the indices cross, exchange left value with pivot and return with the partition index
-       do k = 1_pInt, int(size(a,1_pInt), pInt)
+       tmp         = a(:,istart)
-         tmp = a(k,i)
+       a(:,istart) = a(:,j)
-         a(k,i) = a(k,j)
+       a(:,j)      = tmp
-         a(k,j) = tmp
-       enddo
-     else           ! if they do cross, exchange left value with pivot and return with the partition index
-       do k = 1_pInt, int(size(a,1_pInt), pInt)
-         tmp = a(k,istart)
-         a(k,istart) = a(k,j)
-         a(k,j) = tmp
-       enddo
        qsort_partition = j
        return
-     endif
+     else cross ! if they do not cross, exchange values
+       tmp    = a(:,i)
+       a(:,i) = a(:,j)
+       a(:,j) = tmp
+     endif cross
    enddo
  
  end function qsort_partition
@@ -2707,4 +2725,19 @@ real(pReal) pure elemental function math_clip(a, left, right)
 
 end function math_clip
 
+
+#if defined(__PGI)
+!--------------------------------------------------------------------------------------------------
+!> @brief substitute for the norm2 intrinsic which is not available in PGI 18.10
+!--------------------------------------------------------------------------------------------------
+real(pReal) pure function norm2(v)
+ 
+ implicit none
+ real(pReal), intent(in), dimension(3) :: v
+ 
+ norm2 = sqrt(sum(v**2))
+
+end function norm2
+#endif
+
 end module math