further cleaning of numerics.f90

src/grid/grid_damage_spectral.f90

@@ -137,14 +137,23 @@ function grid_damage_spectral_solution(timeinc,timeinc_old) result(solution)
   real(pReal), intent(in) :: &
     timeinc, &                                                                                      !< increment in time for current solution
     timeinc_old                                                                                     !< increment in time of last increment
-  integer :: i, j, k, cell
+  integer :: i, j, k, cell, &
+    itmax                                                                                           !< maximum number of iterations
   type(tSolutionState) :: solution
+  class(tNode), pointer :: &
+    num_generic
   PetscInt  :: devNull
   PetscReal :: phi_min, phi_max, stagNorm, solnNorm
   
   PetscErrorCode :: ierr
   SNESConvergedReason :: reason
 
+!-------------------------------------------------------------------
+! reading numerical parameter and do sanity check
+  num_generic => numerics_root%get('generic',defaultVal=emptyDict)
+  itmax = num_generic%get_asInt('itmax',defaultVal=250)
+  if (itmax <= 1)   call IO_error(301,ext_msg='itmax')
+
   solution%converged =.false.
  
 !--------------------------------------------------------------------------------------------------

src/grid/grid_mech_FEM.f90

@@ -410,23 +410,41 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,fnorm,reason,dummy,i
   SNESConvergedReason :: reason
   PetscObject :: dummy
   PetscErrorCode :: ierr
+  integer :: &
+    itmin, &                                                                                        !< minimum number of iterations
+    itmax                                                                                           !< maximum number of iterations
   real(pReal) :: &
     err_div, &
     divTol, &
     BCTol, &
-    eps_div_atol, &
+    eps_div_atol, &                                                                                 !< absolute tolerance for equilibrium
-    eps_div_rtol, &
+    eps_div_rtol, &                                                                                 !< relative tolerance for equilibrium
-    eps_stress_atol, &
+    eps_stress_atol, &                                                                              !< absolute tolerance for fullfillment of stress BC
-    eps_stress_rtol
+    eps_stress_rtol                                                                                 !< relative tolerance for fullfillment of stress BC
   class(tNode), pointer :: &
-    num_grid
+    num_grid, &
- 
+    num_generic
+
+!-----------------------------------------------------------------------------------
+! reading numerical parameters and do sanity check 
   num_grid => numerics_root%get('grid',defaultVal=emptyDict)
   eps_div_atol = num_grid%get_asFloat('eps_div_atol',defaultVal=1.0e-4_pReal)
   eps_div_rtol = num_grid%get_asFloat('eps_div_rtol',defaultVal=5.0e-4_pReal)
   eps_stress_atol = num_grid%get_asFloat('eps_stress_atol',defaultVal=1.0e3_pReal)
   eps_stress_rtol = num_grid%get_asFloat('eps_stress_rtol',defaultVal=0.01_pReal)
 
+  num_generic => numerics_root%get('generic',defaultVal=emptyDict)
+  itmin = num_generic%get_asInt('itmin',defaultVal=1)
+  itmax = num_generic%get_asInt('itmax',defaultVal=250)
+
+  if (eps_div_atol <= 0.0_pReal)     call IO_error(301,ext_msg='eps_div_atol')
+  if (eps_div_rtol < 0.0_pReal)      call IO_error(301,ext_msg='eps_div_rtol')
+  if (eps_stress_atol <= 0.0_pReal)  call IO_error(301,ext_msg='eps_stress_atol')
+  if (eps_stress_rtol < 0.0_pReal)   call IO_error(301,ext_msg='eps_stress_rtol')
+  if (itmax <= 1)                    call IO_error(301,ext_msg='itmax')
+  if (itmin > itmax .or. itmin < 1)  call IO_error(301,ext_msg='itmin')
+!------------------------------------------------------------------------------------
+
   err_div = fnorm*sqrt(wgt)*geomSize(1)/scaledGeomSize(1)/detJ
   divTol = max(maxval(abs(P_av))*eps_div_rtol   ,eps_div_atol)
   BCTol  = max(maxval(abs(P_av))*eps_stress_rtol,eps_stress_atol)
@@ -474,7 +492,19 @@ subroutine formResidual(da_local,x_local, &
   PetscObject :: dummy
   PetscErrorCode :: ierr
   real(pReal), dimension(3,3,3,3) :: devNull
+  integer :: &
+    itmin, &
+    itmax
+  class(tNode), pointer :: &
+    num_generic
 
+!----------------------------------------------------------------------
+! read numerical paramteters and do sanity checks
+  num_generic => numerics_root%get('generic',defaultVal=emptyDict)
+  itmin = num_generic%get_asInt('itmin',defaultVal=1)
+  itmax = num_generic%get_asInt('itmax',defaultVal=250)
+  if (itmax <= 1)   call IO_error(301,ext_msg='itmax')
+  if (itmin > itmax .or. itmin < 1)  call IO_error(301,ext_msg='itmin')
 
   call SNESGetNumberFunctionEvals(mech_snes,nfuncs,ierr); CHKERRQ(ierr)
   call SNESGetIterationNumber(mech_snes,PETScIter,ierr); CHKERRQ(ierr)

src/grid/grid_mech_spectral_basic.f90

@@ -384,22 +384,39 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dumm
   SNESConvergedReason :: reason
   PetscObject :: dummy
   PetscErrorCode :: ierr
+  integer :: &
+    itmin, &                                                                                        !< minimum number of iterations
+    itmax                                                                                           !< maximum number of iterations
   real(pReal) :: &
     divTol, &
     BCTol, &
-    eps_div_atol, &
+    eps_div_atol, &                                                                                 !< absolute tolerance for equilibrium
-    eps_div_rtol, &
+    eps_div_rtol, &                                                                                 !< relative tolerance for equilibrium
-    eps_stress_atol, &
+    eps_stress_atol, &                                                                              !< absolute tolerance for fullfillment of stress BC
-    eps_stress_rtol
+    eps_stress_rtol                                                                                 !< relative tolerance for fullfillment of stress BC
   class(tNode), pointer :: &
-    num_grid
+    num_grid, &
- 
+    num_generic
+!-----------------------------------------------------------------------------------
+! reading numerical parameters and do sanity check 
   num_grid => numerics_root%get('grid',defaultVal=emptyDict)
   eps_div_atol = num_grid%get_asFloat('eps_div_atol',defaultVal=1.0e-4_pReal)
   eps_div_rtol = num_grid%get_asFloat('eps_div_rtol',defaultVal=5.0e-4_pReal)
   eps_stress_atol = num_grid%get_asFloat('eps_stress_atol',defaultVal=1.0e3_pReal)
   eps_stress_rtol = num_grid%get_asFloat('eps_stress_rtol',defaultVal=0.01_pReal)
 
+  num_generic => numerics_root%get('generic',defaultVal=emptyDict)
+  itmin = num_generic%get_asInt('itmin',defaultVal=1)
+  itmax = num_generic%get_asInt('itmax',defaultVal=250)
+
+  if (eps_div_atol <= 0.0_pReal)     call IO_error(301,ext_msg='eps_div_atol')
+  if (eps_div_rtol < 0.0_pReal)      call IO_error(301,ext_msg='eps_div_rtol')
+  if (eps_stress_atol <= 0.0_pReal)  call IO_error(301,ext_msg='eps_stress_atol')
+  if (eps_stress_rtol < 0.0_pReal)   call IO_error(301,ext_msg='eps_stress_rtol')
+  if (itmax <= 1)                    call IO_error(301,ext_msg='itmax')
+  if (itmin > itmax .or. itmin < 1)  call IO_error(301,ext_msg='itmin')
+!------------------------------------------------------------------------------------
+
   divTol = max(maxval(abs(P_av))*eps_div_rtol   ,eps_div_atol)
   BCTol  = max(maxval(abs(P_av))*eps_stress_rtol,eps_stress_atol)
 
@@ -445,6 +462,19 @@ subroutine formResidual(in, F, &
     nfuncs
   PetscObject :: dummy
   PetscErrorCode :: ierr
+  integer :: &
+    itmin, &
+    itmax
+  class(tNode), pointer :: &
+    num_generic
+
+!----------------------------------------------------------------------
+! read numerical paramteter and do sanity checks
+  num_generic => numerics_root%get('generic',defaultVal=emptyDict)
+  itmin = num_generic%get_asInt('itmin',defaultVal=1)
+  itmax = num_generic%get_asInt('itmax',defaultVal=250)
+  if (itmax <= 1)   call IO_error(301,ext_msg='itmax')
+  if (itmin > itmax .or. itmin < 1)  call IO_error(301,ext_msg='itmin')
 
   call SNESGetNumberFunctionEvals(snes,nfuncs,ierr); CHKERRQ(ierr)
   call SNESGetIterationNumber(snes,PETScIter,ierr); CHKERRQ(ierr)

src/grid/grid_mech_spectral_polarisation.f90

@@ -431,19 +431,25 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dumm
   SNESConvergedReason :: reason
   PetscObject :: dummy
   PetscErrorCode :: ierr
+  integer :: &
+    itmin, &                                                                                        !< minimum number of iterations
+    itmax                                                                                           !< maximum number of iterations
   real(pReal) :: &
     curlTol, &
     divTol, &
     BCTol, &
-    eps_div_atol, &
+    eps_div_atol, &                                                                                 !< absolute tolerance for equilibrium
-    eps_div_rtol, &
+    eps_div_rtol, &                                                                                 !< relative tolerance for equilibrium
-    eps_curl_atol, &
+    eps_curl_atol, &                                                                                !< absolute tolerance for compatibility
-    eps_curl_rtol, &
+    eps_curl_rtol, &                                                                                !< relative tolerance for compatibility
-    eps_stress_atol, &
+    eps_stress_atol, &                                                                              !< absolute tolerance for fullfillment of stress BC
-    eps_stress_rtol
+    eps_stress_rtol                                                                                 !< relative tolerance for fullfillment of stress BC
   class(tNode), pointer :: &
-    num_grid
+    num_grid, &
- 
+    num_generic
+
+!-----------------------------------------------------------------------------------
+! reading numerical parameters and do sanity check 
   num_grid => numerics_root%get('grid',defaultVal=emptyDict)
   eps_div_atol = num_grid%get_asFloat('eps_div_atol',defaultVal=1.0e-4_pReal)
   eps_div_rtol = num_grid%get_asFloat('eps_div_rtol',defaultVal=5.0e-4_pReal)
@@ -452,6 +458,19 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dumm
   eps_stress_atol = num_grid%get_asFloat('eps_stress_atol',defaultVal=1.0e3_pReal)
   eps_stress_rtol = num_grid%get_asFloat('eps_stress_rtol',defaultVal=0.01_pReal)
 
+  num_generic => numerics_root%get('generic',defaultVal=emptyDict)
+  itmin = num_generic%get_asInt('itmin',defaultVal=1)
+  itmax = num_generic%get_asInt('itmax',defaultVal=250)
+
+  if (eps_div_atol <= 0.0_pReal)     call IO_error(301,ext_msg='eps_div_atol')
+  if (eps_div_rtol < 0.0_pReal)      call IO_error(301,ext_msg='eps_div_rtol')
+  if (eps_curl_atol <= 0.0_pReal)    call IO_error(301,ext_msg='eps_curl_atol')
+  if (eps_curl_rtol < 0.0_pReal)     call IO_error(301,ext_msg='eps_curl_rtol')
+  if (eps_stress_atol <= 0.0_pReal)  call IO_error(301,ext_msg='eps_stress_atol')
+  if (eps_stress_rtol < 0.0_pReal)   call IO_error(301,ext_msg='eps_stress_rtol')
+  if (itmax <= 1)                    call IO_error(301,ext_msg='itmax')
+  if (itmin > itmax .or. itmin < 1)  call IO_error(301,ext_msg='itmin')
+!------------------------------------------------------------------------------------
 
   curlTol    = max(maxval(abs(F_aim-math_I3))*eps_curl_rtol  ,eps_curl_atol)
   divTol     = max(maxval(abs(P_av))         *eps_div_rtol   ,eps_div_atol)
@@ -506,22 +525,30 @@ subroutine formResidual(in, FandF_tau, &
   PetscObject :: dummy
   PetscErrorCode :: ierr
   class(tNode), pointer :: &
-    num_grid
+    num_grid, &
+    num_generic
   real(pReal) :: &
     polarAlpha, &                                                                                   !< polarization scheme parameter 0.0 < alpha < 2.0. alpha = 1.0 ==> AL scheme, alpha = 2.0 ==> accelerated scheme
     polarBeta                                                                                       !< polarization scheme parameter 0.0 < beta < 2.0. beta = 1.0 ==> AL scheme, beta = 2.0 ==> accelerated scheme
   integer :: &
-    i, j, k, e
+    i, j, k, e, &
+    itmin, itmax
 
+!--------------------------------------------------------------------------------------------------
+! read numerical paramteters and do sanity checks
   num_grid       => numerics_root%get('grid',defaultVal = emptyDict)
   polarAlpha     =  num_grid%get_asFloat('polaralpha',defaultVal=1.0_pReal)
   polarBeta      =  num_grid%get_asFloat('polarbeta', defaultVal=1.0_pReal)
 
-!-----------------------------------------------------------------------------------------------
+  num_generic => numerics_root%get('generic',defaultVal=emptyDict)
-! sanity checks  
+  itmin = num_generic%get_asInt('itmin',defaultVal=1)
+  itmax = num_generic%get_asInt('itmax',defaultVal=250)
+
+  if (itmax <= 1)                                           call IO_error(301,ext_msg='itmax')
+  if (itmin > itmax .or. itmin < 1)                         call IO_error(301,ext_msg='itmin')
   if (polarAlpha <= 0.0_pReal .or. polarAlpha >  2.0_pReal) call IO_error(301,ext_msg='polarAlpha')
   if (polarBeta < 0.0_pReal .or. polarBeta > 2.0_pReal)     call IO_error(301,ext_msg='polarBeta')
-!------------------------------------------------------------------------------------------------
+!---------------------------------------------------------------------------------------------------
 
   F              => FandF_tau(1:3,1:3,1,&
                                  XG_RANGE,YG_RANGE,ZG_RANGE)

src/grid/grid_thermal_spectral.f90

@@ -11,9 +11,11 @@ module grid_thermal_spectral
   use PETScsnes
 
   use prec
+  use IO
   use spectral_utilities
   use discretization_grid
   use thermal_conduction
+  use YAML_types
   use numerics
   use material
  
@@ -132,14 +134,23 @@ function grid_thermal_spectral_solution(timeinc,timeinc_old) result(solution)
   real(pReal), intent(in) :: &
     timeinc, &                                                                                      !< increment in time for current solution
     timeinc_old                                                                                     !< increment in time of last increment
-  integer :: i, j, k, cell
+  integer :: i, j, k, cell, &
+    itmax                                                                                           !< maximum number of iterations
   type(tSolutionState) :: solution
+  class(tNode), pointer :: &
+    num_generic
   PetscInt  :: devNull
   PetscReal :: T_min, T_max, stagNorm, solnNorm
 
   PetscErrorCode :: ierr   
   SNESConvergedReason :: reason
 
+!-------------------------------------------------------------------
+! reading numerical parameter and do sanity check
+  num_generic => numerics_root%get('generic',defaultVal=emptyDict)
+  itmax = num_generic%get_asInt('itmax',defaultVal=250)
+  if (itmax <= 1)   call IO_error(301,ext_msg='itmax')
+
   solution%converged =.false.
  
 !--------------------------------------------------------------------------------------------------

src/mesh/FEM_utilities.f90

@@ -103,15 +103,15 @@ subroutine FEM_utilities_init
    
   character(len=pStringLen) :: petsc_optionsOrder
   class(tNode), pointer :: &
-    numerics_mesh
+    num_mesh
   integer :: structOrder                                                                            !< order of displacement shape functions
 
   PetscErrorCode            :: ierr
 
   write(6,'(/,a)')   ' <<<+-  DAMASK_FEM_utilities init  -+>>>'
  
-  numerics_mesh => numerics_root%get('mesh',defaultVal=emptyDict)
+  num_mesh => numerics_root%get('mesh',defaultVal=emptyDict)
-  structOrder = numerics_mesh%get_asInt('structOrder',defaultVal = 2)
+  structOrder = num_mesh%get_asInt('structOrder',defaultVal = 2)
 
 !--------------------------------------------------------------------------------------------------
 ! set debugging parameters

src/mesh/discretization_mesh.f90

@@ -86,11 +86,11 @@ subroutine discretization_mesh_init(restart)
   PetscErrorCode :: ierr
 
   class(tNode), pointer :: &
-    numerics_mesh
+    num_mesh
   integer :: integrationOrder                                                                       !< order of quadrature rule required
 
-  numerics_mesh => numerics_root%get('mesh',defaultVal=emptyDict)
+  num_mesh => numerics_root%get('mesh',defaultVal=emptyDict)
-  integrationOrder = numerics_mesh%get_asInt('integrationorder',defaultVal = 2)
+  integrationOrder = num_mesh%get_asInt('integrationorder',defaultVal = 2)
 
   
   write(6,'(/,a)')   ' <<<+-  mesh init  -+>>>'

src/mesh/mesh_mech_FEM.f90

@@ -96,13 +96,22 @@ subroutine FEM_mech_init(fieldBC)
   PetscErrorCode                         :: ierr
 
   class(tNode), pointer :: &
-    numerics_mesh
+    num_mesh, &
-  integer :: integrationOrder                                                                       !< order of quadrature rule required
+    num_generic
-
+  integer :: &
+    integrationOrder, &                                                                     !< order of quadrature rule required
+    itmax
+   
   write(6,'(/,a)') ' <<<+-  FEM_mech init  -+>>>'; flush(6)
 
-  numerics_mesh => numerics_root%get('mesh',defaultVal=emptyDict)
+!-----------------------------------------------------------------------------
-  integrationOrder = numerics_mesh%get_asInt('integrationorder',defaultVal = 2)
+! read numerical parametes and do sanity checks
+  num_mesh => numerics_root%get('mesh',defaultVal=emptyDict)
+  integrationOrder = num_mesh%get_asInt('integrationorder',defaultVal = 2)
+  
+  num_generic => numerics_root%get('generic',defaultVal=emptyDict)
+  itmax = num_generic%get_asInt('itmax',defaultVal=250)
+  if (itmax <= 1) call IO_error(301,ext_msg='itmax')
 
 !--------------------------------------------------------------------------------------------------
 ! Setup FEM mech mesh
@@ -274,9 +283,21 @@ type(tSolutionState) function FEM_mech_solution( &
     incInfoIn
 
 !--------------------------------------------------------------------------------------------------
+  integer :: &
+    itmax
+  class(tNode), pointer :: &
+    num_generic
+
   PetscErrorCode :: ierr
   SNESConvergedReason :: reason
 
+!--------------------------------------------------------------------------------------------------
+! read numerical parameter and do sanity check  
+  num_generic => numerics_root%get('generic',defaultVal=emptyDict)
+  itmax = num_generic%get_asInt('itmax',defaultVal=250)
+  if (itmax <= 1) call IO_error(301,ext_msg='itmax')
+!-------------------------------------------------------------------------------------------------
+
   incInfo = incInfoIn
   FEM_mech_solution%converged =.false.
 !--------------------------------------------------------------------------------------------------
@@ -330,11 +351,11 @@ subroutine FEM_mech_formResidual(dm_local,xx_local,f_local,dummy,ierr)
   IS                                 :: bcPoints
 
   class(tNode), pointer :: &
-    numerics_mesh
+    num_mesh
   logical :: BBarStabilisation
 
-  numerics_mesh => numerics_root%get('mesh',defaultVal=emptyDict)
+  num_mesh => numerics_root%get('mesh',defaultVal=emptyDict)
-  BBarStabilisation = numerics_mesh%get_asBool('bbarstabilisation',defaultVal = .false.)
+  BBarStabilisation = num_mesh%get_asBool('bbarstabilisation',defaultVal = .false.)
 
   allocate(pV0(dimPlex))
   allocate(pcellJ(dimPlex**2))
@@ -479,11 +500,11 @@ subroutine FEM_mech_formJacobian(dm_local,xx_local,Jac_pre,Jac,dummy,ierr)
   IS                                   :: bcPoints
 
   class(tNode), pointer :: &
-    numerics_mesh
+    num_mesh
   logical :: BBarStabilisation
 
-  numerics_mesh => numerics_root%get('mesh',defaultVal=emptyDict)
+  num_mesh => numerics_root%get('mesh',defaultVal=emptyDict)
-  BBarStabilisation = numerics_mesh%get_asBool('bbarstabilisation',defaultVal = .false.)
+  BBarStabilisation = num_mesh%get_asBool('bbarstabilisation',defaultVal = .false.)
 
   allocate(pV0(dimPlex))
   allocate(pcellJ(dimPlex**2))

src/numerics.f90

@@ -25,25 +25,19 @@ module numerics
     worldsize                  =  1                                                                  !< MPI worldsize (/=1 for MPI simulations only)
   integer(4), protected, public :: &
     DAMASK_NumThreadsInt       =  0                                                                  !< value stored in environment variable DAMASK_NUM_THREADS, set to zero if no OpenMP directive
-
-!--------------------------------------------------------------------------------------------------
-! field parameters:
-  integer, protected, public :: &
-    itmax                      =  250, &                                                             !< maximum number of iterations
-    itmin                      =  1                                                                  !< minimum number of iterations
   
 !--------------------------------------------------------------------------------------------------
 ! spectral parameters:
 #ifdef Grid
   character(len=pStringLen), protected, public :: &
-    petsc_options              = ''
+    petsc_options
 #endif
 
 !--------------------------------------------------------------------------------------------------
 ! Mesh parameters:
 #ifdef Mesh
   character(len=pStringLen), protected, public :: &
-    petsc_options           = ''
+    petsc_options
 #endif
 
   public :: numerics_init
@@ -58,7 +52,7 @@ contains
 subroutine numerics_init
 
 !$ integer ::                                gotDAMASK_NUM_THREADS = 1
-  integer :: i, ierr
+  integer :: ierr
   character(len=:), allocatable :: &
     numerics_input, &
     numerics_inFlow
@@ -95,8 +89,6 @@ subroutine numerics_init
 !--------------------------------------------------------------------------------------------------
 ! grid parameters
     num_grid => numerics_root%get('grid',defaultVal=emptyDict)
-    itmax = num_grid%get_asInt('itmax',defaultVal=250)
-    itmin = num_grid%get_asInt('itmin',defaultVal=1)
 #ifdef PETSC
     petsc_options = num_grid%get_asString('petsc_options',defaultVal = '')
 #endif 
@@ -109,21 +101,11 @@ subroutine numerics_init
 ! openMP parameter
  !$  write(6,'(a24,1x,i8,/)')   ' number of threads:      ',DAMASK_NumThreadsInt
 
-!--------------------------------------------------------------------------------------------------
-! field parameters
-  write(6,'(a24,1x,i8)')      ' itmax:                  ',itmax
-  write(6,'(a24,1x,i8)')      ' itmin:                  ',itmin
-
 !--------------------------------------------------------------------------------------------------
 #ifdef PETSC
   write(6,'(a24,1x,a)')       ' PETSc_options:          ',trim(petsc_options)
 #endif
 
-!--------------------------------------------------------------------------------------------------
-! sanity checks
-  if (itmax <= 1)                           call IO_error(301,ext_msg='itmax')
-  if (itmin > itmax .or. itmin < 1)         call IO_error(301,ext_msg='itmin')
-
 end subroutine numerics_init
 
 end module numerics