corrected reporting to statistics file (*.sta)

code/DAMASK_spectral_solverAL.f90

@@ -212,9 +212,9 @@ end subroutine AL_init
 !--------------------------------------------------------------------------------------------------
 type(tSolutionState) function &
   AL_solution(incInfoIn,guess,timeinc,timeinc_old,P_BC,F_BC,temperature_bc,rotation_BC)
- 
  use numerics, only: &
-   update_gamma
+   update_gamma, &
+   itmax
  use math, only: &
    math_mul33x33 ,&
    math_rotate_backward33
@@ -354,9 +354,12 @@ type(tSolutionState) function &
  
  AL_solution%termIll = terminallyIll
  terminallyIll = .false.
- if (reason > 0 ) then 
+ if (reason < 1 ) then 
+   AL_solution%converged = .false.
+   AL_solution%iterationsNeeded = itmax
+ else
    AL_solution%converged = .true.
-   AL_solution%iterationsNeeded = reportIter
+   AL_solution%iterationsNeeded = reportIter - 1_pInt
  endif
 
 end function AL_solution

code/DAMASK_spectral_solverBasic.f90

@@ -274,6 +274,7 @@ type(tSolutionState) function &
 ! iteration till converged
  if (.not. restartRead) ForwardData = .True.
  iter = 0_pInt
+ basic_solution%iterationsNeeded = itmax
  convergenceLoop: do while(iter < itmax)
    iter = iter + 1_pInt
 !--------------------------------------------------------------------------------------------------

code/DAMASK_spectral_solverBasicPETSc.f90

@@ -194,7 +194,8 @@ end subroutine basicPETSc_init
 type(tSolutionState) function &
   basicPETSc_solution(incInfoIn,guess,timeinc,timeinc_old,P_BC,F_BC,temperature_bc,rotation_BC)
  use numerics, only: &
-   update_gamma
+   update_gamma, &
+   itmax
  use math, only: &
    math_mul33x33 ,&
    math_rotate_backward33
@@ -313,10 +314,13 @@ type(tSolutionState) function &
  call SNESGetConvergedReason(snes,reason,ierr); CHKERRQ(ierr)
  basicPETSc_solution%termIll = terminallyIll
  terminallyIll = .false.
- BasicPETSC_solution%converged =.false.
- if (reason > 0 ) then
-   BasicPETSC_solution%converged = .true.
-   BasicPETSC_solution%iterationsNeeded = reportIter
+
+ if (reason < 1) then
+   basicPETSC_solution%converged = .false.
+   basicPETSC_solution%iterationsNeeded = itmax
+ else
+   basicPETSC_solution%converged = .true.
+   basicPETSC_solution%iterationsNeeded = reportIter - 1_pInt
  endif
 
 end function BasicPETSc_solution

code/DAMASK_spectral_utilities.f90

@@ -113,6 +113,7 @@ subroutine utilities_init()
    debug_spectralDivergence, &
    debug_spectralRestart, &
    debug_spectralFFTW, &
+   debug_spectralPETSc, &
    debug_spectralRotation
 #ifdef PETSc
  use debug, only: &

code/IO.f90

@@ -1003,7 +1003,7 @@ end function IO_lc
 !--------------------------------------------------------------------------------------------------
 !> @brief in place change of character in line to lower case
 !--------------------------------------------------------------------------------------------------
-subroutine IO_lcInplace(line)
+pure subroutine IO_lcInplace(line)
 
  implicit none
  character(26), parameter :: lower = 'abcdefghijklmnopqrstuvwxyz'
@@ -1652,17 +1652,16 @@ end function abaqus_assembleInputFile
 !--------------------------------------------------------------------------------------------------
 !> @brief hybrid IA repetition counter
 !--------------------------------------------------------------------------------------------------
-integer(pInt) function hybridIA_reps(dV_V,steps,C)
+integer(pInt) pure function hybridIA_reps(dV_V,steps,C)
 
  implicit none
-  integer(pInt), intent(in), dimension(3) :: &
+ integer(pInt), intent(in), dimension(3) :: &
    steps
  real(pReal),   intent(in), dimension(steps(3),steps(2),steps(1)) :: &
    dV_V
  real(pReal),   intent(in) :: &
    C
- 
-  integer(pInt) :: phi1,Phi,phi2
+ integer(pInt) :: phi1,Phi,phi2
  
  hybridIA_reps = 0_pInt
  do phi1=1_pInt,steps(1)

code/homogenization_isostrain.f90

@@ -162,7 +162,7 @@ function homogenization_isostrain_stateInit(myInstance)
 
  homogenization_isostrain_stateInit = 0.0_pReal
 
-endfunction homogenization_isostrain_stateInit
+end function homogenization_isostrain_stateInit
 
 
 !********************************************************************
@@ -263,7 +263,7 @@ end subroutine homogenization_isostrain_averageStressAndItsTangent
 !********************************************************************
 ! derive average stress and stiffness from constituent quantities
 !********************************************************************
-function homogenization_isostrain_averageTemperature(&
+pure function homogenization_isostrain_averageTemperature(&
    Temperature, &   ! temperature
    ip, &            ! my integration point
    el  &            ! my element
@@ -316,8 +316,6 @@ pure function homogenization_isostrain_postResults(&
        c = c + 1_pInt
    end select
  enddo
- 
- return
 
 end function homogenization_isostrain_postResults