DAMASK_EICMD/src/grid/DAMASK_grid.f90

!--------------------------------------------------------------------------------------------------
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Driver controlling inner and outer load case looping of the various spectral solvers
!> @details doing cutbacking, forwarding in case of restart, reporting statistics, writing
!> results
!--------------------------------------------------------------------------------------------------
program DAMASK_spectral
#include <petsc/finclude/petscsys.h>
 use PETScsys
 use prec
 use DAMASK_interface
 use IO
 use config
 use debug
 use math
 use CPFEM2
 use material
 use spectral_utilities
 use grid_mech_spectral_basic
 use grid_mech_spectral_polarisation
 use grid_mech_FEM
 use grid_damage_spectral
 use grid_thermal_spectral
 use results

 implicit none

!--------------------------------------------------------------------------------------------------
! variables related to information from load case and geom file
 real(pReal), dimension(9) :: temp_valueVector = 0.0_pReal                                          !< temporarily from loadcase file when reading in tensors (initialize to 0.0)
 logical,     dimension(9) :: temp_maskVector  = .false.                                            !< temporarily from loadcase file when reading in tensors
 integer, allocatable, dimension(:) :: chunkPos
 integer :: &
   N_t   = 0, &                                                                                     !< # of time indicators found in load case file
   N_n   = 0, &                                                                                     !< # of increment specifiers found in load case file
   N_def = 0                                                                                        !< # of rate of deformation specifiers found in load case file
 character(len=pStringLen) :: &
   line

!--------------------------------------------------------------------------------------------------
! loop variables, convergence etc.
 real(pReal), dimension(3,3), parameter :: &
   ones  = 1.0_pReal, &
   zeros = 0.0_pReal
 integer, parameter :: &
   subStepFactor = 2                                                                                !< for each substep, divide the last time increment by 2.0
 real(pReal) :: &
   time = 0.0_pReal, &                                                                              !< elapsed time
   time0 = 0.0_pReal, &                                                                             !< begin of interval
   timeinc = 1.0_pReal, &                                                                           !< current time interval
   timeIncOld = 0.0_pReal, &                                                                        !< previous time interval
   remainingLoadCaseTime = 0.0_pReal                                                                !< remaining time of current load case
 logical :: &
   guess, &                                                                                         !< guess along former trajectory
   stagIterate, &
   cutBack = .false.
 integer :: &
   i, j, k, l, field, &
   errorID = 0, &
   cutBackLevel = 0, &                                                                              !< cut back level \f$ t = \frac{t_{inc}}{2^l} \f$
   stepFraction = 0                                                                                 !< fraction of current time interval
 integer :: &
   currentLoadcase = 0, &                                                                           !< current load case
   inc, &                                                                                           !< current increment in current load case
   totalIncsCounter = 0, &                                                                          !< total # of increments
   fileUnit = 0, &                                                                                  !< file unit for reading load case and writing results
   myStat, &
   statUnit = 0, &                                                                                  !< file unit for statistics output
   stagIter, &
   nActiveFields = 0
 character(len=6)  :: loadcase_string
 character(len=1024) :: &
   incInfo
 type(tLoadCase), allocatable, dimension(:) :: loadCases                                            !< array of all load cases
 type(tLoadCase) :: newLoadCase
 type(tSolutionState), allocatable, dimension(:) :: solres
 procedure(grid_mech_spectral_basic_init), pointer :: &
   mech_init
 procedure(grid_mech_spectral_basic_forward), pointer :: &
   mech_forward
 procedure(grid_mech_spectral_basic_solution), pointer :: &
   mech_solution
 procedure(grid_mech_spectral_basic_updateCoords), pointer :: &
   mech_updateCoords
 procedure(grid_mech_spectral_basic_restartWrite), pointer :: &
   mech_restartWrite

 external :: &
   quit

!--------------------------------------------------------------------------------------------------
! init DAMASK (all modules)
 call CPFEM_initAll
 write(6,'(/,a)')   ' <<<+-  DAMASK_spectral init  -+>>>'; flush(6)

 write(6,'(/,a)') ' Shanthraj et al., Handbook of Mechanics of Materials, 2019'
 write(6,'(a)')   ' https://doi.org/10.1007/978-981-10-6855-3_80'

!--------------------------------------------------------------------------------------------------
! initialize field solver information
 nActiveFields = 1
 if (any(thermal_type  == THERMAL_conduction_ID  )) nActiveFields = nActiveFields + 1
 if (any(damage_type   == DAMAGE_nonlocal_ID     )) nActiveFields = nActiveFields + 1
 allocate(solres(nActiveFields))
 allocate(newLoadCase%ID(nActiveFields))

!--------------------------------------------------------------------------------------------------
! assign mechanics solver depending on selected type
 select case (trim(config_numerics%getString('spectral_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')
     if(iand(debug_level(debug_spectral),debug_levelBasic)/= 0) &
       call IO_warning(42, ext_msg='debug Divergence')
     mech_init         => grid_mech_spectral_polarisation_init
     mech_forward      => grid_mech_spectral_polarisation_forward
     mech_solution     => grid_mech_spectral_polarisation_solution
     mech_updateCoords => grid_mech_spectral_polarisation_updateCoords
     mech_restartWrite => grid_mech_spectral_polarisation_restartWrite

   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
     mech_forward      => grid_mech_FEM_forward
     mech_solution     => grid_mech_FEM_solution
     mech_updateCoords => grid_mech_FEM_updateCoords
     mech_restartWrite => grid_mech_FEM_restartWrite

   case default
     call IO_error(error_ID = 891, ext_msg = config_numerics%getString('spectral_solver'))

 end select

!--------------------------------------------------------------------------------------------------
! reading information from load case file and to sanity checks 
 allocate (loadCases(0))                                                                            ! array of load cases
 open(newunit=fileunit,iostat=myStat,file=trim(loadCaseFile),action='read')
 if (myStat /= 0) call IO_error(100,el=myStat,ext_msg=trim(loadCaseFile))
 do
   read(fileUnit, '(A)', iostat=myStat) line
   if ( myStat /= 0) exit
   if (IO_isBlank(line)) cycle                                                                      ! skip empty lines

   currentLoadCase = currentLoadCase + 1

   chunkPos = IO_stringPos(line)
   do i = 1, chunkPos(1)                                                                            ! reading compulsory parameters for loadcase
     select case (IO_lc(IO_stringValue(line,chunkPos,i)))
       case('l','fdot','dotf','f')
         N_def = N_def + 1
       case('t','time','delta')
         N_t = N_t + 1
       case('n','incs','increments','logincs','logincrements')
         N_n = N_n + 1
     end select
   enddo
   if ((N_def /= N_n) .or. (N_n /= N_t) .or. N_n < 1) &                                             ! sanity check
     call IO_error(error_ID=837,el=currentLoadCase,ext_msg = trim(loadCaseFile))                    ! error message for incomplete loadcase

   newLoadCase%stress%myType='stress'
   field = 1
   newLoadCase%ID(field) = FIELD_MECH_ID                                                            ! mechanical active by default
   thermalActive: if (any(thermal_type  == THERMAL_conduction_ID)) then
     field = field + 1
     newLoadCase%ID(field) = FIELD_THERMAL_ID
   endif thermalActive
   damageActive: if (any(damage_type   == DAMAGE_nonlocal_ID)) then
     field = field + 1
     newLoadCase%ID(field) = FIELD_DAMAGE_ID
   endif damageActive

   call newLoadCase%rot%fromEulers(real([0.0,0.0,0.0],pReal))
   readIn: do i = 1, chunkPos(1)
     select case (IO_lc(IO_stringValue(line,chunkPos,i)))
       case('fdot','dotf','l','f')                                                                  ! assign values for the deformation BC matrix
         temp_valueVector = 0.0_pReal
         if (IO_lc(IO_stringValue(line,chunkPos,i)) == 'fdot'.or. &                                 ! in case of Fdot, set type to fdot
             IO_lc(IO_stringValue(line,chunkPos,i)) == 'dotf') then
           newLoadCase%deformation%myType = 'fdot'
         else if (IO_lc(IO_stringValue(line,chunkPos,i)) == 'f') then
           newLoadCase%deformation%myType = 'f'
         else
           newLoadCase%deformation%myType = 'l'
         endif
         do j = 1, 9
           temp_maskVector(j) = IO_stringValue(line,chunkPos,i+j) /= '*'                            ! true if not a *
           if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j)           ! read value where applicable
         enddo
         newLoadCase%deformation%maskLogical = transpose(reshape(temp_maskVector,[ 3,3]))           ! logical mask in 3x3 notation
         newLoadCase%deformation%maskFloat   = merge(ones,zeros,newLoadCase%deformation%maskLogical)! float (1.0/0.0) mask in 3x3 notation
         newLoadCase%deformation%values      = math_9to33(temp_valueVector)                         ! values in 3x3 notation
       case('p','stress', 's')
         temp_valueVector = 0.0_pReal
         do j = 1, 9
           temp_maskVector(j) = IO_stringValue(line,chunkPos,i+j) /= '*'                            ! true if not an asterisk
           if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j)           ! read value where applicable
         enddo
         newLoadCase%stress%maskLogical = transpose(reshape(temp_maskVector,[ 3,3]))
         newLoadCase%stress%maskFloat   = merge(ones,zeros,newLoadCase%stress%maskLogical)
         newLoadCase%stress%values      = math_9to33(temp_valueVector)
       case('t','time','delta')                                                                     ! increment time
         newLoadCase%time = IO_floatValue(line,chunkPos,i+1)
       case('n','incs','increments')                                                                ! number of increments
         newLoadCase%incs = IO_intValue(line,chunkPos,i+1)
       case('logincs','logincrements')                                                              ! number of increments (switch to log time scaling)
         newLoadCase%incs = IO_intValue(line,chunkPos,i+1)
         newLoadCase%logscale = 1
       case('freq','frequency','outputfreq')                                                        ! frequency of result writings
         newLoadCase%outputfrequency = IO_intValue(line,chunkPos,i+1)
       case('r','restart','restartwrite')                                                           ! frequency of writing restart information
         newLoadCase%restartfrequency = IO_intValue(line,chunkPos,i+1)
       case('guessreset','dropguessing')
         newLoadCase%followFormerTrajectory = .false.                                               ! do not continue to predict deformation along former trajectory
       case('euler')                                                                                ! rotation of load case given in euler angles
         temp_valueVector = 0.0_pReal
         l = 1                                                                                      ! assuming values given in degrees
         k = 1                                                                                      ! assuming keyword indicating degree/radians present
         select case (IO_lc(IO_stringValue(line,chunkPos,i+1)))
           case('deg','degree')
           case('rad','radian')                                                                     ! don't convert from degree to radian
             l = 0
           case default
             k = 0
         end select
         do j = 1, 3
           temp_valueVector(j) = IO_floatValue(line,chunkPos,i+k+j)
         enddo
         call newLoadCase%rot%fromEulers(temp_valueVector(1:3),degrees=(l==1))
       case('rotation','rot')                                                                       ! assign values for the rotation  matrix
         temp_valueVector = 0.0_pReal
         do j = 1, 9
           temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j)
         enddo
         call newLoadCase%rot%fromMatrix(math_9to33(temp_valueVector))
     end select
   enddo readIn

   newLoadCase%followFormerTrajectory = merge(.true.,.false.,currentLoadCase > 1)                   ! by default, guess from previous load case

   reportAndCheck: if (worldrank == 0) then
     write (loadcase_string, '(i6)' ) currentLoadCase
     write(6,'(/,1x,a,i0)') 'load case: ', currentLoadCase
     if (.not. newLoadCase%followFormerTrajectory) write(6,'(2x,a)') 'drop guessing along trajectory'
     if (newLoadCase%deformation%myType == 'l') then
       do j = 1, 3
         if (any(newLoadCase%deformation%maskLogical(j,1:3) .eqv. .true.) .and. &
             any(newLoadCase%deformation%maskLogical(j,1:3) .eqv. .false.)) errorID = 832           ! each row should be either fully or not at all defined
       enddo
       write(6,'(2x,a)') 'velocity gradient:'
     else if (newLoadCase%deformation%myType == 'f') then
       write(6,'(2x,a)') 'deformation gradient at end of load case:'
     else
       write(6,'(2x,a)') 'deformation gradient rate:'
     endif
     do i = 1, 3; do j = 1, 3
       if(newLoadCase%deformation%maskLogical(i,j)) then
         write(6,'(2x,f12.7)',advance='no') newLoadCase%deformation%values(i,j)
       else
         write(6,'(2x,12a)',advance='no') '     *      '
         endif
       enddo; write(6,'(/)',advance='no')
     enddo
     if (any(newLoadCase%stress%maskLogical .eqv. &
             newLoadCase%deformation%maskLogical)) errorID = 831                                    ! exclusive or masking only
     if (any(newLoadCase%stress%maskLogical .and. transpose(newLoadCase%stress%maskLogical) &
         .and. (math_I3<1))) errorID = 838                                                          ! no rotation is allowed by stress BC
     write(6,'(2x,a)') 'stress / GPa:'
     do i = 1, 3; do j = 1, 3
       if(newLoadCase%stress%maskLogical(i,j)) then
         write(6,'(2x,f12.7)',advance='no') newLoadCase%stress%values(i,j)*1e-9_pReal
       else
         write(6,'(2x,12a)',advance='no') '     *      '
       endif
       enddo; write(6,'(/)',advance='no')
     enddo
     if (any(abs(matmul(newLoadCase%rot%asMatrix(), &
                        transpose(newLoadCase%rot%asMatrix()))-math_I3) > &
                reshape(spread(tol_math_check,1,9),[ 3,3]))) errorID = 846                          ! given rotation matrix contains strain
     if (any(dNeq(newLoadCase%rot%asMatrix(), math_I3))) &
       write(6,'(2x,a,/,3(3(3x,f12.7,1x)/))',advance='no') 'rotation of loadframe:',&
                transpose(newLoadCase%rot%asMatrix())
     if (newLoadCase%time < 0.0_pReal) errorID = 834                                                ! negative time increment
     write(6,'(2x,a,f0.3)') 'time: ', newLoadCase%time
     if (newLoadCase%incs < 1)    errorID = 835                                                     ! non-positive incs count
     write(6,'(2x,a,i0)')  'increments: ', newLoadCase%incs
     if (newLoadCase%outputfrequency < 1)  errorID = 836                                            ! non-positive result frequency
     write(6,'(2x,a,i0)')  'output frequency: ', newLoadCase%outputfrequency
     if (newLoadCase%restartfrequency < 1)  errorID = 839                                           ! non-positive restart frequency
     if (newLoadCase%restartfrequency < huge(0)) &
       write(6,'(2x,a,i0)')  'restart frequency: ', newLoadCase%restartfrequency
     if (errorID > 0) call IO_error(error_ID = errorID, ext_msg = loadcase_string)                  ! exit with error message
   endif reportAndCheck
   loadCases = [loadCases,newLoadCase]                                                              ! load case is ok, append it
 enddo
 close(fileUnit)

!--------------------------------------------------------------------------------------------------
! doing initialization depending on active solvers
 call Utilities_init
 do field = 1, nActiveFields
   select case (loadCases(1)%ID(field))
     case(FIELD_MECH_ID)
       call mech_init
     
     case(FIELD_THERMAL_ID)
       call grid_thermal_spectral_init

     case(FIELD_DAMAGE_ID)
       call grid_damage_spectral_init

   end select
 enddo

!--------------------------------------------------------------------------------------------------
! write header of output file
 if (worldrank == 0) then
   writeHeader: if (interface_restartInc < 1) then
     open(newunit=statUnit,file=trim(getSolverJobName())//'.sta',form='FORMATTED',status='REPLACE')
     write(statUnit,'(a)') 'Increment Time CutbackLevel Converged IterationsNeeded'                 ! statistics file
     if (iand(debug_level(debug_spectral),debug_levelBasic) /= 0) &
       write(6,'(/,a)') ' header of statistics file written out'
     flush(6)
   else writeHeader
     open(newunit=statUnit,file=trim(getSolverJobName())//&
                                 '.sta',form='FORMATTED', position='APPEND', status='OLD')
   endif writeHeader
 endif

 writeUndeformed: if (interface_restartInc < 1) then
   write(6,'(1/,a)') ' ... writing initial configuration to file ........................'
   call CPFEM_results(0,0.0_pReal)
 endif writeUndeformed

 loadCaseLooping: do currentLoadCase = 1, size(loadCases)
   time0 = time                                                                                     ! load case start time
   guess = loadCases(currentLoadCase)%followFormerTrajectory                                        ! change of load case? homogeneous guess for the first inc

   incLooping: do inc = 1, loadCases(currentLoadCase)%incs
     totalIncsCounter = totalIncsCounter + 1

!--------------------------------------------------------------------------------------------------
! forwarding time
     timeIncOld = timeinc                                                                           ! last timeinc that brought former inc to an end
     if (loadCases(currentLoadCase)%logscale == 0) then                                             ! linear scale
       timeinc = loadCases(currentLoadCase)%time/real(loadCases(currentLoadCase)%incs,pReal)
     else
       if (currentLoadCase == 1) then                                                               ! 1st load case of logarithmic scale
         if (inc == 1) then                                                                         ! 1st inc of 1st load case of logarithmic scale
           timeinc = loadCases(1)%time*(2.0_pReal**real(    1-loadCases(1)%incs ,pReal))            ! assume 1st inc is equal to 2nd
         else                                                                                       ! not-1st inc of 1st load case of logarithmic scale
           timeinc = loadCases(1)%time*(2.0_pReal**real(inc-1-loadCases(1)%incs ,pReal))
         endif
       else                                                                                         ! not-1st load case of logarithmic scale
         timeinc = time0 * &
              ( (1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( inc         ,pReal)/&
                                                    real(loadCases(currentLoadCase)%incs ,pReal))&
               -(1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( inc-1  ,pReal)/&
                                                    real(loadCases(currentLoadCase)%incs ,pReal)))
       endif
     endif
     timeinc = timeinc * real(subStepFactor,pReal)**real(-cutBackLevel,pReal)                       ! depending on cut back level, decrease time step

     skipping: if (totalIncsCounter <= interface_restartInc) then                                   ! not yet at restart inc?
       time = time + timeinc                                                                        ! just advance time, skip already performed calculation
       guess = .true.                                                                               ! QUESTION:why forced guessing instead of inheriting loadcase preference
     else skipping
       stepFraction = 0                                                                             ! fraction scaled by stepFactor**cutLevel

       subStepLooping: do while (stepFraction < subStepFactor**cutBackLevel)
         remainingLoadCaseTime = loadCases(currentLoadCase)%time+time0 - time
         time = time + timeinc                                                                      ! forward target time
         stepFraction = stepFraction + 1                                                            ! count step

!--------------------------------------------------------------------------------------------------
! report begin of new step
         write(6,'(/,a)') ' ###########################################################################'
         write(6,'(1x,a,es12.5,6(a,i0))') &
                 'Time', time, &
                 's: Increment ', inc,'/',loadCases(currentLoadCase)%incs,&
                 '-', stepFraction,'/',subStepFactor**cutBackLevel,&
                 ' of load case ', currentLoadCase,'/',size(loadCases)
         write(incInfo,'(4(a,i0))') &
                 'Increment ',totalIncsCounter,'/',sum(loadCases%incs),&
                 '-', stepFraction,'/',subStepFactor**cutBackLevel
         flush(6)

!--------------------------------------------------------------------------------------------------
! forward fields
         do field = 1, nActiveFields
           select case(loadCases(currentLoadCase)%ID(field))
             case(FIELD_MECH_ID)
               call mech_forward (&
                       cutBack,guess,timeinc,timeIncOld,remainingLoadCaseTime, &
                       deformation_BC     = loadCases(currentLoadCase)%deformation, &
                       stress_BC          = loadCases(currentLoadCase)%stress, &
                       rotation_BC        = loadCases(currentLoadCase)%rot)

             case(FIELD_THERMAL_ID); call grid_thermal_spectral_forward(cutBack)
             case(FIELD_DAMAGE_ID);  call grid_damage_spectral_forward(cutBack)
           end select
         enddo
         if(.not. cutBack) call CPFEM_forward

!--------------------------------------------------------------------------------------------------
! solve fields
         stagIter = 0
         stagIterate = .true.
         do while (stagIterate)
           do field = 1, nActiveFields
             select case(loadCases(currentLoadCase)%ID(field))
               case(FIELD_MECH_ID)
                 solres(field) = mech_solution (&
                                        incInfo,timeinc,timeIncOld, &
                                        stress_BC   = loadCases(currentLoadCase)%stress, &
                                        rotation_BC = loadCases(currentLoadCase)%rot)

               case(FIELD_THERMAL_ID)
                 solres(field) = grid_thermal_spectral_solution(timeinc,timeIncOld)

               case(FIELD_DAMAGE_ID)
                 solres(field) = grid_damage_spectral_solution(timeinc,timeIncOld)

             end select

             if (.not. solres(field)%converged) exit                                                ! no solution found

           enddo
           stagIter = stagIter + 1
           stagIterate =            stagIter < stagItMax &
                        .and.       all(solres(:)%converged) &
                        .and. .not. all(solres(:)%stagConverged)                                    ! stationary with respect to staggered iteration
         enddo

!--------------------------------------------------------------------------------------------------
! check solution for either advance or retry

         if ( (all(solres(:)%converged .and. solres(:)%stagConverged)) &                            ! converged
              .and. .not. solres(1)%termIll) then                                                   ! and acceptable solution found
           call mech_updateCoords
           timeIncOld = timeinc
           cutBack = .false.
           guess = .true.                                                                           ! start guessing after first converged (sub)inc
           if (worldrank == 0) then
             write(statUnit,*) totalIncsCounter, time, cutBackLevel, &
                               solres%converged, solres%iterationsNeeded
             flush(statUnit)
           endif
         elseif (cutBackLevel < maxCutBack) then                                                    ! further cutbacking tolerated?
           cutBack = .true.
           stepFraction = (stepFraction - 1) * subStepFactor                                        ! adjust to new denominator
           cutBackLevel = cutBackLevel + 1
           time    = time - timeinc                                                                 ! rewind time
           timeinc = timeinc/real(subStepFactor,pReal)                                              ! cut timestep
           write(6,'(/,a)') ' cutting back '
         else                                                                                       ! no more options to continue
           call IO_warning(850)
           close(statUnit)
           call quit(0)                                                                             ! quit
         endif

       enddo subStepLooping

       cutBackLevel = max(0, cutBackLevel - 1)                                                      ! try half number of subincs next inc

       if (all(solres(:)%converged)) then
         write(6,'(/,a,i0,a)') ' increment ', totalIncsCounter, ' converged'
       else
         write(6,'(/,a,i0,a)') ' increment ', totalIncsCounter, ' NOT converged'
       endif; flush(6)

       if (mod(inc,loadCases(currentLoadCase)%outputFrequency) == 0) then                           ! at output frequency
         write(6,'(1/,a)') ' ... writing results to file ......................................'
         flush(6)
         call CPFEM_results(totalIncsCounter,time)
       endif
       if (mod(inc,loadCases(currentLoadCase)%restartFrequency) == 0) then
         call mech_restartWrite
         call CPFEM_restartWrite
       endif
     endif skipping

    enddo incLooping

 enddo loadCaseLooping
 
 
!--------------------------------------------------------------------------------------------------
! report summary of whole calculation
 write(6,'(/,a)') ' ###########################################################################'
 close(statUnit)

 call quit(0)                                                                                       ! no complains ;)

end program DAMASK_spectral