Read numerics.yaml once

src/config.f90

@@ -12,6 +12,8 @@ module config
   use IO
   use debug
   use list
+  use YAML_parse
+  use YAML_types
 
   implicit none
   private
@@ -24,7 +26,6 @@ module config
     config_crystallite
    
   type(tPartitionedStringList), public, protected :: &
-    config_numerics, &
     config_debug
   
   character(len=pStringLen),    public, protected, allocatable, dimension(:) :: &
@@ -109,13 +110,6 @@ subroutine config_init
     call IO_error(160,ext_msg='<texture>')
  
  
-  inquire(file='numerics.config', exist=fileExists)
-  if (fileExists) then
-    write(6,'(/,a)') ' reading numerics.config'; flush(6)
-    fileContent = IO_read_ASCII('numerics.config')
-    call parse_debugAndNumericsConfig(config_numerics,fileContent)
-  endif
-  
   inquire(file='debug.config', exist=fileExists)
   if (fileExists) then
     write(6,'(/,a)') ' reading debug.config'; flush(6)
@@ -140,31 +134,16 @@ recursive function read_materialConfig(fileName,cnt) result(fileContent)
   character(len=pStringLen), parameter                 :: dummy = 'https://damask.mpie.de'          !< to fill up remaining array
   character(len=:),                        allocatable :: rawData
   integer ::  &
-    fileLength, &
-    fileUnit, &
     startPos, endPos, &
     myTotalLines, &                                                                                 !< # lines read from file without include statements
-    l,i, &
+    l,i
-    myStat
   logical :: warned
   
   if (present(cnt)) then
     if (cnt>10) call IO_error(106,ext_msg=trim(fileName))
   endif
 
-!--------------------------------------------------------------------------------------------------
+  rawData = IO_read(fileName)                                                                   ! read data as stream
-! read data as stream
-  inquire(file = fileName, size=fileLength)
-  if (fileLength == 0) then
-    allocate(fileContent(0))
-    return
-  endif
-  open(newunit=fileUnit, file=fileName, access='stream',&
-       status='old', position='rewind', action='read',iostat=myStat)
-  if(myStat /= 0) call IO_error(100,ext_msg=trim(fileName))
-  allocate(character(len=fileLength)::rawData)
-  read(fileUnit) rawData
-  close(fileUnit)
 
 !--------------------------------------------------------------------------------------------------
 ! count lines to allocate string array
@@ -303,9 +282,6 @@ subroutine config_deallocate(what)
     case('debug.config')
       call config_debug%free
      
-    case('numerics.config')
-      call config_numerics%free
-     
     case default
       call IO_error(0,ext_msg='config_deallocate')
 

src/grid/DAMASK_grid.f90

@@ -24,6 +24,7 @@ program DAMASK_grid
  use grid_damage_spectral
  use grid_thermal_spectral
  use results
+ use YAML_types
 
  implicit none
 
@@ -88,9 +89,12 @@ program DAMASK_grid
 
  external :: &
    quit
+ class (tNode), pointer :: &
+   num_grid
 
 !--------------------------------------------------------------------------------------------------
 ! init DAMASK (all modules)
+ 
  call CPFEM_initAll 
  write(6,'(/,a)')   ' <<<+-  DAMASK_spectral init  -+>>>'; flush(6)
 
@@ -107,15 +111,18 @@ program DAMASK_grid
 
 !--------------------------------------------------------------------------------------------------
 ! assign mechanics solver depending on selected type
- select case (trim(config_numerics%getString('spectral_solver',defaultVal='basic')))
+ 
-   case ('basic')
+ num_grid => numerics_root%get('grid',defaultVal=emptyDict)
+
+ select case (trim(num_grid%get_asString('solver', defaultVal = 'Basic'))) 
+   case ('Basic')
      mech_init         => grid_mech_spectral_basic_init
      mech_forward      => grid_mech_spectral_basic_forward
      mech_solution     => grid_mech_spectral_basic_solution
      mech_updateCoords => grid_mech_spectral_basic_updateCoords
      mech_restartWrite => grid_mech_spectral_basic_restartWrite
 
-   case ('polarisation')
+   case ('Polarisation')
      if(iand(debug_level(debug_spectral),debug_levelBasic)/= 0) &
        call IO_warning(42, ext_msg='debug Divergence')
      mech_init         => grid_mech_spectral_polarisation_init
@@ -124,7 +131,7 @@ program DAMASK_grid
      mech_updateCoords => grid_mech_spectral_polarisation_updateCoords
      mech_restartWrite => grid_mech_spectral_polarisation_restartWrite
 
-   case ('fem')
+   case ('FEM')
      if(iand(debug_level(debug_spectral),debug_levelBasic)/= 0) &
        call IO_warning(42, ext_msg='debug Divergence')
      mech_init         => grid_mech_FEM_init
@@ -134,13 +141,14 @@ program DAMASK_grid
      mech_restartWrite => grid_mech_FEM_restartWrite
 
    case default
-     call IO_error(error_ID = 891, ext_msg = config_numerics%getString('spectral_solver'))
+     call IO_error(error_ID = 891, ext_msg = trim(num_grid%get_asString('solver')))
 
  end select
 
 !--------------------------------------------------------------------------------------------------
 ! reading information from load case file and to sanity checks 
- fileContent = IO_read_ASCII(trim(loadCaseFile))
+ fileContent = IO_readlines(trim(loadCaseFile))
+ if(size(fileContent) == 0) call IO_error(307,ext_msg='No load case specified')
 
  allocate (loadCases(0))                                                                            ! array of load cases
  do currentLoadCase = 1, size(fileContent)

src/grid/grid_mech_spectral_basic.f90

@@ -21,6 +21,7 @@ module grid_mech_spectral_basic
   use homogenization
   use discretization_grid
   use debug
+  use YAML_types
 
   implicit none
   private
@@ -87,6 +88,8 @@ subroutine grid_mech_spectral_basic_init
   real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P
   real(pReal), dimension(3,3) :: &
     temp33_Real = 0.0_pReal
+  class (tNode), pointer :: &
+    num_grid
  
   PetscErrorCode :: ierr
   PetscScalar, pointer, dimension(:,:,:,:) :: &
@@ -104,7 +107,8 @@ subroutine grid_mech_spectral_basic_init
   write(6,'(/,a)') ' Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
   write(6,'(a)')   ' https://doi.org/10.1016/j.ijplas.2014.02.006'
 
-  num%update_gamma = config_numerics%getInt('update_gamma',defaultVal=0) > 0
+  num_grid => numerics_root%get('grid',defaultVal=emptyDict)
+  num%update_gamma = num_grid%get_asInt('update_gamma',defaultVal=0) > 0 !ToDo: Make boolean
     
 !--------------------------------------------------------------------------------------------------
 ! set default and user defined options for PETSc

src/grid/grid_mech_spectral_polarisation.f90

@@ -22,6 +22,7 @@ module grid_mech_spectral_polarisation
   use homogenization
   use discretization_grid
   use debug
+  use YAML_types
 
   implicit none
   private
@@ -94,6 +95,8 @@ subroutine grid_mech_spectral_polarisation_init
   real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P
   real(pReal), dimension(3,3) :: &
     temp33_Real = 0.0_pReal
+  class (tNode), pointer :: &
+    num_grid
 
   PetscErrorCode :: ierr
   PetscScalar, pointer, dimension(:,:,:,:) :: &
@@ -110,7 +113,8 @@ subroutine grid_mech_spectral_polarisation_init
   write(6,'(/,a)') ' Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
   write(6,'(a)')   ' https://doi.org/10.1016/j.ijplas.2014.02.006'
 
-  num%update_gamma = config_numerics%getInt('update_gamma',defaultVal=0) > 0
+  num_grid => numerics_root%get('grid',defaultVal=emptyDict)
+  num%update_gamma = num_grid%get_asInt('update_gamma',defaultVal=0) > 0
 
 !--------------------------------------------------------------------------------------------------
 ! set default and user defined options for PETSc

src/grid/spectral_utilities.f90

@@ -19,6 +19,7 @@ module spectral_utilities
   use config
   use discretization
   use homogenization
+  use YAML_types
 
   implicit none
   private
@@ -117,7 +118,7 @@ module spectral_utilities
       divergence_correction                                                                         !< scale divergence/curl calculation: [0: no correction, 1: size scaled to 1, 2: size scaled to Npoints]
     logical :: &
       memory_efficient                                                                              !< calculate gamma operator on the fly
-    character(len=pStringLen) :: &
+    character(len=:), allocatable :: &
       spectral_derivative, &                                                                        !< approximation used for derivatives in Fourier space
       FFTW_plan_mode, &                                                                             !< FFTW plan mode, see www.fftw.org
       PETSc_options
@@ -188,6 +189,8 @@ subroutine utilities_init
     scalarSize = 1_C_INTPTR_T, &
     vecSize    = 3_C_INTPTR_T, &
     tensorSize = 9_C_INTPTR_T
+  class (tNode) , pointer :: &
+    num_grid
 
   write(6,'(/,a)') ' <<<+-  spectral_utilities init  -+>>>'
 
@@ -227,11 +230,13 @@ subroutine utilities_init
   write(6,'(/,a,3(i12  ))')  ' grid     a b c: ', grid
   write(6,'(a,3(es12.5))')   ' size     x y z: ', geomSize
   
-  num%memory_efficient      = config_numerics%getInt   ('memory_efficient',       defaultVal=1) > 0
+  num_grid => numerics_root%get('grid',defaultVal=emptyDict)
-  num%FFTW_timelimit        = config_numerics%getFloat ('fftw_timelimit',         defaultVal=-1.0_pReal)
+  
-  num%divergence_correction = config_numerics%getInt   ('divergence_correction',  defaultVal=2)
+  num%memory_efficient      = num_grid%get_asInt   ('memory_efficient',       defaultVal=1) > 0
-  num%spectral_derivative   = config_numerics%getString('spectral_derivative',    defaultVal='continuous')
+  num%FFTW_timelimit        = num_grid%get_asFloat ('fftw_timelimit',         defaultVal=-1.0_pReal)
-  num%FFTW_plan_mode        = config_numerics%getString('fftw_plan_mode',         defaultVal='FFTW_MEASURE')
+  num%divergence_correction = num_grid%get_asInt   ('divergence_correction',  defaultVal=2)
+  num%spectral_derivative   = num_grid%get_asString('derivative',             defaultVal='continuous')
+  num%FFTW_plan_mode        = num_grid%get_asString('fftw_plan_mode',         defaultVal='FFTW_MEASURE')
 
   if (num%divergence_correction < 0 .or. num%divergence_correction > 2) &
     call IO_error(301,ext_msg='divergence_correction')
@@ -241,7 +246,7 @@ subroutine utilities_init
       spectral_derivative_ID = DERIVATIVE_CONTINUOUS_ID
     case ('central_difference')
       spectral_derivative_ID = DERIVATIVE_CENTRAL_DIFF_ID
-    case ('fwbw_difference')
+    case ('FWBW_difference')
       spectral_derivative_ID = DERIVATIVE_FWBW_DIFF_ID
     case default
       call IO_error(892,ext_msg=trim(num%spectral_derivative))

src/homogenization.f90

@@ -23,6 +23,7 @@ module homogenization
   use damage_local
   use damage_nonlocal
   use results
+  use YAML_types
 
   implicit none
   private
@@ -59,7 +60,9 @@ module homogenization
     module subroutine mech_isostrain_init
     end subroutine mech_isostrain_init
 
-    module subroutine mech_RGC_init
+    module subroutine mech_RGC_init(num_homogMech)
+      class(tNode), pointer, intent(in) :: &
+        num_homogMech
     end subroutine mech_RGC_init
 
 
@@ -131,9 +134,18 @@ contains
 !--------------------------------------------------------------------------------------------------
 subroutine homogenization_init
 
+  class (tNode) , pointer :: &
+    num_homog, &
+    num_homogMech, &
+    num_homogGeneric
+
+  num_homog => numerics_root%get('homogenization',defaultVal=emptyDict)
+  num_homogMech => num_homog%get('mech',defaultVal=emptyDict)
+  num_homogGeneric => num_homog%get('generic',defaultVal=emptyDict)
+
   if (any(homogenization_type == HOMOGENIZATION_NONE_ID))      call mech_none_init
   if (any(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)) call mech_isostrain_init
-  if (any(homogenization_type == HOMOGENIZATION_RGC_ID))       call mech_RGC_init
+  if (any(homogenization_type == HOMOGENIZATION_RGC_ID))       call mech_RGC_init(num_homogMech)
 
   if (any(thermal_type == THERMAL_isothermal_ID)) call thermal_isothermal_init
   if (any(thermal_type == THERMAL_adiabatic_ID))  call thermal_adiabatic_init
@@ -157,10 +169,12 @@ subroutine homogenization_init
   if (debug_g < 1 .or. debug_g > homogenization_Ngrains(material_homogenizationAt(debug_e))) &
     call IO_error(602,ext_msg='constituent', el=debug_e, g=debug_g)
 
-  num%nMPstate          = config_numerics%getInt(  'nmpstate',          defaultVal=10)
+  num%nMPstate          = num_homogGeneric%get_asInt(  'nMPstate',     defaultVal=10)
-  num%subStepMinHomog   = config_numerics%getFloat('substepminhomog',   defaultVal=1.0e-3_pReal)
+  num%subStepMinHomog   = num_homogGeneric%get_asFloat('subStepMin',   defaultVal=1.0e-3_pReal)
-  num%subStepSizeHomog  = config_numerics%getFloat('substepsizehomog',  defaultVal=0.25_pReal)
+  num%subStepSizeHomog  = num_homogGeneric%get_asFloat('subStepSize',  defaultVal=0.25_pReal)
-  num%stepIncreaseHomog = config_numerics%getFloat('stepincreasehomog', defaultVal=1.5_pReal)
+  num%stepIncreaseHomog = num_homogGeneric%get_asFloat('stepIncrease', defaultVal=1.5_pReal)
+
+  
   if (num%nMPstate < 1)                   call IO_error(301,ext_msg='nMPstate')
   if (num%subStepMinHomog <= 0.0_pReal)   call IO_error(301,ext_msg='subStepMinHomog')
   if (num%subStepSizeHomog <= 0.0_pReal)  call IO_error(301,ext_msg='subStepSizeHomog')

src/homogenization_mech_RGC.f90

@@ -75,7 +75,10 @@ contains
 !--------------------------------------------------------------------------------------------------
 !> @brief allocates all necessary fields, reads information from material configuration file
 !--------------------------------------------------------------------------------------------------
-module subroutine mech_RGC_init
+module subroutine mech_RGC_init(num_homogMech)
+
+  class(tNode), pointer, intent(in) :: &
+    num_homogMech
 
   integer :: &
     Ninstance, &
@@ -83,6 +86,9 @@ module subroutine mech_RGC_init
     NofMyHomog, &
     sizeState, nIntFaceTot
   
+  class (tNode), pointer :: &
+    num_RGC
+
   write(6,'(/,a)') ' <<<+-  homogenization_'//HOMOGENIZATION_RGC_label//' init  -+>>>'; flush(6)
 
   write(6,'(/,a)') ' Tjahjanto et al., International Journal of Material Forming 2(1):939–942, 2009'
@@ -100,19 +106,22 @@ module subroutine mech_RGC_init
   allocate(state0(Ninstance))
   allocate(dependentState(Ninstance))
  
-  num%atol         =  config_numerics%getFloat('atol_rgc',             defaultVal=1.0e+4_pReal)
+  num_RGC => num_homogMech%get('RGC',defaultVal=emptyDict)
-  num%rtol         =  config_numerics%getFloat('rtol_rgc',             defaultVal=1.0e-3_pReal)
+  
-  num%absMax       =  config_numerics%getFloat('amax_rgc',             defaultVal=1.0e+10_pReal)
+  num%atol         =  num_RGC%get_asFloat('atol',             defaultVal=1.0e+4_pReal)
-  num%relMax       =  config_numerics%getFloat('rmax_rgc',             defaultVal=1.0e+2_pReal)
+  num%rtol         =  num_RGC%get_asFloat('rtol',             defaultVal=1.0e-3_pReal)
-  num%pPert        =  config_numerics%getFloat('perturbpenalty_rgc',   defaultVal=1.0e-7_pReal)
+  num%absMax       =  num_RGC%get_asFloat('amax',             defaultVal=1.0e+10_pReal)
-  num%xSmoo        =  config_numerics%getFloat('relvantmismatch_rgc',  defaultVal=1.0e-5_pReal)
+  num%relMax       =  num_RGC%get_asFloat('rmax',             defaultVal=1.0e+2_pReal)
-  num%viscPower    =  config_numerics%getFloat('viscositypower_rgc',   defaultVal=1.0e+0_pReal)
+  num%pPert        =  num_RGC%get_asFloat('perturbpenalty',   defaultVal=1.0e-7_pReal)
-  num%viscModus    =  config_numerics%getFloat('viscositymodulus_rgc', defaultVal=0.0e+0_pReal)
+  num%xSmoo        =  num_RGC%get_asFloat('relvantmismatch',  defaultVal=1.0e-5_pReal)
-  num%refRelaxRate =  config_numerics%getFloat('refrelaxationrate_rgc',defaultVal=1.0e-3_pReal)
+  num%viscPower    =  num_RGC%get_asFloat('viscositypower',   defaultVal=1.0e+0_pReal)
-  num%maxdRelax    =  config_numerics%getFloat('maxrelaxationrate_rgc',defaultVal=1.0e+0_pReal)
+  num%viscModus    =  num_RGC%get_asFloat('viscositymodulus', defaultVal=0.0e+0_pReal)
-  num%maxVolDiscr  =  config_numerics%getFloat('maxvoldiscrepancy_rgc',defaultVal=1.0e-5_pReal)
+  num%refRelaxRate =  num_RGC%get_asFloat('refrelaxationrate',defaultVal=1.0e-3_pReal)
-  num%volDiscrMod  =  config_numerics%getFloat('voldiscrepancymod_rgc',defaultVal=1.0e+12_pReal)
+  num%maxdRelax    =  num_RGC%get_asFloat('maxrelaxationrate',defaultVal=1.0e+0_pReal)
-  num%volDiscrPow  =  config_numerics%getFloat('dicrepancypower_rgc',  defaultVal=5.0_pReal)
+  num%maxVolDiscr  =  num_RGC%get_asFloat('maxvoldiscrepancy',defaultVal=1.0e-5_pReal)
+  num%volDiscrMod  =  num_RGC%get_asFloat('voldiscrepancymod',defaultVal=1.0e+12_pReal)
+  num%volDiscrPow  =  num_RGC%get_asFloat('dicrepancypower',  defaultVal=5.0_pReal)
+
 
   if (num%atol <= 0.0_pReal)         call IO_error(301,ext_msg='absTol_RGC')
   if (num%rtol <= 0.0_pReal)         call IO_error(301,ext_msg='relTol_RGC')

src/numerics.f90

@@ -111,6 +111,7 @@ subroutine numerics_init
 !$ endif
 !$ call omp_set_num_threads(DAMASK_NumThreadsInt)                                                   ! set number of threads for parallel execution
 
+ numerics_root => emptyDict
  inquire(file='numerics.yaml', exist=fexist)
  
  fileExists: if (fexist) then